Ambient and High Pressure CuNiSb2: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides

Skaggs, Callista M.; Kang, Chang-Jong; Perez, Christopher J.; Hadermann, Joke; Emge, Thomas J.; Frank, Corey E.; Pak, Chongin; Lapidus, Saul H.; Walker, David; Kotliar, Gabriel; Kauzlarich, Susan M.; Tan, Xiaoyan; Greenblatt, Martha

doi:10.1021/acs.inorgchem.0c01848

Title: Ambient and High Pressure CuNiSb₂: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides

Abstract

The mineral Zlatogorite, CuNiSb₂, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb₂-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb₂-AP crystallizes in the NiAs-derived structure (P3m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb₆ and CuSb₆ octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6₃/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb₂-AP. The magnetic measurement indicates that CuNiSb₂-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb₂-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb₂ is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb₂-8 GPa) was prepared by pressing CuNiSb₂-AP at 700 °C and 8 GPa. However, the structures of single crystal and CuNiSb₂-8 GPa are best fit with a disordered metal structure in the P3m1 space group, corroborated by transmission electron microscopy.

Authors:

^[1];

^[2];

^[3];

^[4]; Emge, Thomas J. ^[2];

^[2]; Pak, Chongin ^[5];

^[6]; Walker, David ^[7]; Kotliar, Gabriel ^[2];

^[3];

^[8];

^[2]

George Mason Univ., Fairfax, VA (United States)
Rutgers Univ., Piscataway, NJ (United States)
Univ. of California, Davis, CA (United States)
Univ. of Antwerp (Belgium). EMAT
Florida State Univ., Tallahassee, FL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Columbia Univ., Palisades, NY (United States). Lamont Doherty Earth Observatory
George Mason Univ., Fairfax, VA (United States); Rutgers Univ., Piscataway, NJ (United States)

Publication Date:: Sun Sep 20 00:00:00 EDT 2020

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); COS-Seed Award

OSTI Identifier:: 1760277

Grant/Contract Number:: AC02-06CH11357; FOA-0001276; DMR-170938; 181283

Resource Type:: Accepted Manuscript

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 59; Journal Issue: 19; Journal ID: ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Metals; electronic structure; crystal structure; space group; chemical structure

Citation Formats


                    Skaggs, Callista M., Kang, Chang-Jong, Perez, Christopher J., Hadermann, Joke, Emge, Thomas J., Frank, Corey E., Pak, Chongin, Lapidus, Saul H., Walker, David, Kotliar, Gabriel, Kauzlarich, Susan M., Tan, Xiaoyan, and Greenblatt, Martha. Ambient and High Pressure CuNiSb2: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides.  United States: N. p., 2020. 
Web.  doi:10.1021/acs.inorgchem.0c01848.

Copy to clipboard


                    Skaggs, Callista M., Kang, Chang-Jong, Perez, Christopher J., Hadermann, Joke, Emge, Thomas J., Frank, Corey E., Pak, Chongin, Lapidus, Saul H., Walker, David, Kotliar, Gabriel, Kauzlarich, Susan M., Tan, Xiaoyan, & Greenblatt, Martha. Ambient and High Pressure CuNiSb2: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides.  United States.  https://doi.org/10.1021/acs.inorgchem.0c01848

Copy to clipboard


                    Skaggs, Callista M., Kang, Chang-Jong, Perez, Christopher J., Hadermann, Joke, Emge, Thomas J., Frank, Corey E., Pak, Chongin, Lapidus, Saul H., Walker, David, Kotliar, Gabriel, Kauzlarich, Susan M., Tan, Xiaoyan, and Greenblatt, Martha. Sun .  
"Ambient and High Pressure CuNiSb2: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides".  United States.  https://doi.org/10.1021/acs.inorgchem.0c01848.  https://www.osti.gov/servlets/purl/1760277.

Copy to clipboard


                    
@article{osti_1760277,

  title        = {Ambient and High Pressure CuNiSb2: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides},

  author       = {Skaggs, Callista M. and Kang, Chang-Jong and Perez, Christopher J. and Hadermann, Joke and Emge, Thomas J. and Frank, Corey E. and Pak, Chongin and Lapidus, Saul H. and Walker, David and Kotliar, Gabriel and Kauzlarich, Susan M. and Tan, Xiaoyan and Greenblatt, Martha},

  abstractNote = {The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P3m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P63/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 °C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P3m1 space group, corroborated by transmission electron microscopy.},

  doi          = {10.1021/acs.inorgchem.0c01848},

  journal      = {Inorganic Chemistry},

  number       = 19,

  volume       = 59,

  place        = {United States},

  year         = {Sun Sep 20 00:00:00 EDT 2020},

  month        = {Sun Sep 20 00:00:00 EDT 2020}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acs.inorgchem.0c01848

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Crystal structure of lithium thiochromite, LiCrS2
journal, November 1970

White, John Greville; Pinch, H. L.
Inorganic Chemistry, Vol. 9, Issue 11
DOI: 10.1021/ic50093a040

Preparation, crystal structure, and magnetic structure of LiCrS2 and LiVS2
journal, November 1971

van Laar, B.; Ijdo, D. J. W.
Journal of Solid State Chemistry, Vol. 3, Issue 4
DOI: 10.1016/0022-4596(71)90106-X

Competition between the Direct Exchange Interaction and Superexchange Interaction in Layered Compounds LiCrSe ₂ , LiCrTe ₂ , and NaCrTe ₂ with a Triangular Lattice
journal, July 2016

Kobayashi, Shintaro; Ueda, Hiroaki; Michioka, Chishiro
Inorganic Chemistry, Vol. 55, Issue 15
DOI: 10.1021/acs.inorgchem.6b00610

Structure determination of Li _x TiS ₂ by neutron diffraction
journal, February 1980

Dahn, J. R.; McKinnon, W. R.; Haering, R. R.
Canadian Journal of Physics, Vol. 58, Issue 2
DOI: 10.1139/p80-033

On the new semiconducting compound CdTlS2
journal, August 1967

Guseinov, G. D.; Ismailov, M. Z.; Guseinov, G. G.
Materials Research Bulletin, Vol. 2, Issue 8
DOI: 10.1016/0025-5408(67)90002-5

On the knowledge of two thallium-tellurochromites [TlCrTe2 and TlCr5Te8]
journal, March 1995

Boller, H.; Klepp, K. O.; Kirchmayr, K.
Materials Research Bulletin, Vol. 30, Issue 3
DOI: 10.1016/0025-5408(95)00002-X

The magnetic structure of TlCrTe2
journal, November 2005

Ronneteg, Sabina; Lumey, Marck-Willem; Dronskowski, Richard
Journal of Alloys and Compounds, Vol. 403, Issue 1-2
DOI: 10.1016/j.jallcom.2005.05.028

Comparative Investigation of the Crystal Structure of LnCuSe2 Compounds (Ln = Tb, Dy, Ho, Er, Tm, Yb and Lu)
journal, June 2008

Daszkiewicz, M.; Gulay, L. D.; Shemet, V. Ya.
Zeitschrift für anorganische und allgemeine Chemie, Vol. 634, Issue 6-7
DOI: 10.1002/zaac.200800039

Crystal structure of ∼RCu3S3 and ∼RCuTe2 (R=Gd–Lu) compounds
journal, February 2012

Gulay, L. D.; Daszkiewicz, M.; Shemet, V. Ya.
Journal of Solid State Chemistry, Vol. 186
DOI: 10.1016/j.jssc.2011.12.004

Crystal structure of the TmAgTe2 compound
journal, April 2007

Gulay, L. D.; Stępień-Damm, J.; Daszkiewicz, M.
Journal of Alloys and Compounds, Vol. 431, Issue 1-2
DOI: 10.1016/j.jallcom.2006.05.041

Crystal structures of the ScAgSe2 and Sc1.02Cu0.54Sn1.1S4 compounds
journal, December 2006

Shemet, V. Ya.; Gulay, L. D.; Olekseyuk, I. D.
Journal of Alloys and Compounds, Vol. 426, Issue 1-2
DOI: 10.1016/j.jallcom.2006.02.039

Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe ₂ , AgSbTe ₂ , AgBiS ₂ , AgBiSe ₂
journal, January 1959

Geller, S.; Wernick, J. H.
Acta Crystallographica, Vol. 12, Issue 1
DOI: 10.1107/S0365110X59000135

Chemical Modification and Energetically Favorable Atomic Disorder of a Layered Thermoelectric Material TmCuTe ₂ Leading to High Performance
journal, October 2014

Lin, Hua; Chen, Hong; Shen, Jin-Ni
Chemistry - A European Journal, Vol. 20, Issue 47
DOI: 10.1002/chem.201404453

Computational and experimental investigation of TmAgTe ₂ and XYZ ₂ compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening
journal, January 2015

Zhu, Hong; Hautier, Geoffroy; Aydemir, Umut
Journal of Materials Chemistry C, Vol. 3, Issue 40
DOI: 10.1039/C5TC01440A

High Thermoelectric Properties of n-Type AgBiSe ₂
journal, March 2013

Pan, Lin; Bérardan, David; Dragoe, Nita
Journal of the American Chemical Society, Vol. 135, Issue 13
DOI: 10.1021/ja312474n

Comparing the role of annealing on the transport properties of polymorphous AgBiSe ₂ and monophase AgSbSe ₂
journal, January 2018

Zou, Minmin; Liu, Qing; Wu, Chao-Feng
RSC Advances, Vol. 8, Issue 13
DOI: 10.1039/C7RA12819C

Defect Engineering for Realizing p-Type AgBiSe ₂ with a Promising Thermoelectric Performance
journal, April 2020

Li, Shan; Feng, Zhenzhen; Tang, Zhongjia
Chemistry of Materials, Vol. 32, Issue 8
DOI: 10.1021/acs.chemmater.0c00481

First-principles calculations and experimental studies of XYZ ₂ thermoelectric compounds: detailed analysis of van der Waals interactions
journal, January 2018

Pöhls, Jan-Hendrik; Luo, Zhe; Aydemir, Umut
Journal of Materials Chemistry A, Vol. 6, Issue 40
DOI: 10.1039/C8TA06470A

The Stannides AuNiSn2 and AuCuSn2 – Bulk Synthesis and Superstructure Determination
journal, June 2006

Lange, Stefan; Nilges, Tom; Hoffmann, Rolf-Dieter
Zeitschrift für anorganische und allgemeine Chemie, Vol. 632, Issue 7
DOI: 10.1002/zaac.200500414

119Sn Mössbauer Spectroscopy and Chemical Bonding in AuTSn2 (T = Ni, Cu, Pd)
journal, July 2006

Lange, Stefan; Schappacher, Falko M.; Johrendt, Dirk
Zeitschrift für anorganische und allgemeine Chemie, Vol. 632, Issue 8-9
DOI: 10.1002/zaac.200600078

HfMnSb ₂ : A Metal-Ordered NiAs-type Pnictide with a Conical Spin Order
journal, June 2016

Murakami, Taito; Yamamoto, Takafumi; Tassel, Cédric
Angewandte Chemie International Edition, Vol. 55, Issue 34
DOI: 10.1002/anie.201602066

Discovery of New Minerals Zlatogorite, Turkestanite and Belovite-(La) by Rietveld Refinement from X-Ray Powder Diffraction Data
journal, April 1998

Kabalov, Y.; Sokolova, E.
Materials Science Forum, Vol. 278-281
DOI: 10.4028/www.scientific.net/MSF.278-281.785

Covalent radii revisited
journal, January 2008

Cordero, Beatriz; Gómez, Verónica; Platero-Prats, Ana E.
Dalton Transactions, Issue 21
DOI: 10.1039/b801115j

Magnetic phase diagram of the system Mn _1-x Cr _x Sb (0⩽x⩽1)
journal, June 1982

Reimers, W.; Hellner, E.; Treutmann, W.
Journal of Physics C: Solid State Physics, Vol. 15, Issue 16
DOI: 10.1088/0022-3719/15/16/017

Spin Glass State of Mn _x Ni _{1- x} Sb: Synthesis in High Pressure and High Temperature Atmospheres
journal, January 1978

Adachi, Kengo; Imura, Ryo; Matsui, Masaaki
Journal of the Physical Society of Japan, Vol. 44, Issue 1
DOI: 10.1143/JPSJ.44.114

Revealing Extremely Low Energy Amplitude Modes in the Charge-Density-Wave Compound ${LaAgSb}_{2}$
journal, March 2017

Chen, R. Y.; Zhang, S. J.; Zhang, M. Y.
Physical Review Letters, Vol. 118, Issue 10
DOI: 10.1103/PhysRevLett.118.107402

Characterization of the charge density wave transition and observation of the amplitude mode in ${LaAuSb}_{2}$
journal, June 2019

Kuo, C. N.; Shen, D.; Li, B. S.
Physical Review B, Vol. 99, Issue 23
DOI: 10.1103/PhysRevB.99.235121

Large linear magnetoresistance and magnetothermopower in layered SrZnSb ₂
journal, October 2012

Wang, Kefeng; Petrovic, C.
Applied Physics Letters, Vol. 101, Issue 15
DOI: 10.1063/1.4758298

Nearly massless Dirac fermions hosted by Sb square net in BaMnSb2
journal, July 2016

Liu, Jinyu; Hu, Jin; Cao, Huibo
Scientific Reports, Vol. 6, Issue 1
DOI: 10.1038/srep30525

Castable solid pressure media for multianvil devices
journal, January 2020

Walker, David; Li, Jie
Matter and Radiation at Extremes, Vol. 5, Issue 1
DOI: 10.1063/1.5129534

A short history of SHELX
journal, December 2007

Sheldrick, George M.
Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122
DOI: 10.1107/S0108767307043930

Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
journal, March 2000

Bellaiche, L.; Vanderbilt, David
Physical Review B, Vol. 61, Issue 12
DOI: 10.1103/PhysRevB.61.7877

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
DOI: 10.1088/0953-8984/21/39/395502

Advanced capabilities for materials modelling with Quantum ESPRESSO
journal, October 2017

Giannozzi, P.; Andreussi, O.; Brumme, T.
Journal of Physics: Condensed Matter, Vol. 29, Issue 46
DOI: 10.1088/1361-648X/aa8f79

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

Hamann, D. R.
Physical Review B, Vol. 88, Issue 8
DOI: 10.1103/PhysRevB.88.085117

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

A new experimental phase diagram investigation of Cu–Sb
journal, August 2012

Fürtauer, Siegfried; Flandorfer, Hans
Monatshefte für Chemie - Chemical Monthly, Vol. 143, Issue 9
DOI: 10.1007/s00706-012-0737-1

On the Properties of the Cr(1+x)Sb, Fe(1+x)Sb, Co(1+x)Sb, Ni(1+x)Sb, Pd(1+x)Sb, and Pt(1+x)Sb Phases.
journal, January 1969

Kjekshus, Arne; Walseth, Kjell P.; Rasmussen, Svend Erik
Acta Chemica Scandinavica, Vol. 23
DOI: 10.3891/acta.chem.scand.23-2621

Phase Relations in the Nb-Ni-Sb System
journal, November 2005

Lomnytska, Ya. F.; Berezovets, V. V.
Inorganic Materials, Vol. 41, Issue 11
DOI: 10.1007/s10789-005-0281-z

Metastable structures of splat-cooled and vapour- depodited lead and antimony films
journal, April 1979

Akhtar, Dilshad; Vankar, V. D.; Goel, T. C.
Thin Solid Films, Vol. 58, Issue 2
DOI: 10.1016/0040-6090(79)90266-9

Hypervalent Bonding in One, Two, and Three Dimensions: Extending the Zintl-Klemm Concept to Nonclassical Electron-Rich Networks
journal, July 2000

A. Papoian, Garegin; Hoffmann, Roald
Angewandte Chemie International Edition, Vol. 39, Issue 14
DOI: 10.1002/1521-3773(20000717)39:14<2408::AID-ANIE2408>3.0.CO;2-U

Notizen: Darstellung und Struktur der Phase Li2Sb / Preparation and Crystal Structure of Li2Sb
journal, March 1977

Müller, Wiking
Zeitschrift für Naturforschung B, Vol. 32, Issue 3
DOI: 10.1515/znb-1977-0326

Neue ternäre erdalkali-übergangselement-pnictide
journal, May 1981

Brechtel, Erwin; Cordier, Gerhard; Schäfer, Herbert
Journal of the Less Common Metals, Vol. 79, Issue 1
DOI: 10.1016/0022-5088(81)90057-6

Eu14MnSb11, a novel rare earth metal Zintl compound
journal, June 1994

Rehr, Anette; Kauzlarich, Susan M.
Journal of Alloys and Compounds, Vol. 207-208
DOI: 10.1016/0925-8388(94)90255-0

Yb ₁₄ MgSb ₁₁ and Ca ₁₄ MgSb ₁₁ —New Mg-Containing Zintl Compounds and Their Structures, Bonding, and Thermoelectric Properties
journal, December 2014

Hu, Yufei; Wang, Jian; Kawamura, Airi
Chemistry of Materials, Vol. 27, Issue 1
DOI: 10.1021/cm504059t

The electronic structure of barium gallium antimonide (Ba7Ga4Sb9): a compound seemingly probing the limits of the Zintl concept
journal, August 1990

Alemany, Pere; Alvarez, Santiago; Hoffmann, Roald
Inorganic Chemistry, Vol. 29, Issue 17
DOI: 10.1021/ic00342a004

New insights into the application of the valence rules in Zintl phases—Crystal and electronic structures of Ba7Ga4P9, Ba7Ga4As9, Ba7Al4Sb9, Ba6CaAl4Sb9, and Ba6CaGa4Sb9
journal, April 2016

He, Hua; Stoyko, Stanislav; Bobev, Svilen
Journal of Solid State Chemistry, Vol. 236
DOI: 10.1016/j.jssc.2015.07.015

Ternary Arsenides ACuAs2 and Ternary Antimonides AAgSb2 (A = Rare-Earth Elements and Uranium) with HfCuSi2-Type Structure
journal, March 1995

Brylak, Markus; Möller, Manfred H.; Jeitschko, Wolfgang
Journal of Solid State Chemistry, Vol. 115, Issue 2
DOI: 10.1006/jssc.1995.1138

Crystal structures of La3ZrSb5, La3HfSb5, and LaCrSb3· Structural relationships in ternary rare-earth antimonides
journal, March 1997

Ferguson, Michael J.; Hushagen, Ryan W.; Mar, Arthur
Journal of Alloys and Compounds, Vol. 249, Issue 1-2
DOI: 10.1016/S0925-8388(96)02630-8

Diamagnetic Corrections and Pascal's Constants
journal, April 2008

Bain, Gordon A.; Berry, John F.
Journal of Chemical Education, Vol. 85, Issue 4
DOI: 10.1021/ed085p532

Magnetism and de Haas–Van Alphen effect in NiSb
journal, May 2004

Kobayashi, H.; Kageshima, M.; Kimura, N.
Journal of Magnetism and Magnetic Materials, Vol. 272-276
DOI: 10.1016/j.jmmm.2003.11.172

Electrical Resistivity Measurements: a Review
journal, January 2013

Singh, Yadunath
International Journal of Modern Physics: Conference Series, Vol. 22
DOI: 10.1142/S2010194513010970

Similar Records in DOE PAGES and OSTI.GOV collections:

New type of possible high-pressure polymorphism in NiAs minerals in planetary cores

Journal Article Dera, Przemyslaw ; Nisar, Jawad ; Ahuja, Rajeev ; ... - Physics and Chemistry of Minerals

The nickel arsenide (B81) and related crystal structures are among the most important crystallographic arrangements assumed by Fe and Ni compounds with light elements such as Si, O, S, and P, expected to be present in planetary cores. Despite the simple structure, some of these materials like troilite (FeS) exhibit complex phase diagrams and rich polymorphism, involving significant changes in interatomic bonding and physical properties. NiP (oP16) represents one of the two principal structure distortions found in the nickel arsenide family and is characterized by P–P bonding interactions that lead to the formation of P2 dimers. In the current study,more »« less
https://doi.org/10.1007/s00269-012-0560-6
Exploration of Multi-Component Vanadium and Titanium Pnictides Using Flux Growth and Conventional High-Temperature Methods

Journal Article Ovchinnikov, Alexander ; Bobev, Svilen - Frontiers in Chemistry

The flux growth method was successfully employed to synthesize millimeter-sized single crystals of the ternary barium vanadium pnictides Ba₅V₁₂As_19+x (x ≈ 0.02) and Ba₅V₁₂Sb_19+x (x ≈ 0.36), using molten Pb and Sb, respectively. Both compositions crystallize in space groupmore »« less
Cited by 1
https://doi.org/10.3389/fchem.2019.00909
Pressure-induced development of bonding in NiAs type compounds and polymorphism of NiP

Journal Article Dera, Przemyslaw ; Lazarz, John D. ; Lavina, Barbara ; ... - J. Solid State Chem.

A reversible, displacive, pressure-induced structural phase transition has been found to occur in nickel monophosphide NiP at approximately 3.5 GPa by means of in situ synchrotron single-crystal X-ray diffraction. The new phase, with Pearson symbol oC56, assumes an orthorhombic structure with Cmc2{sub 1} space group and unit cell parameters a=23.801(2) {angstrom}, b=5.9238(6) {angstrom}, and c=4.8479(4) {angstrom} at 5.79 GPa. The high-pressure phase is a superstructure of the ambient, oP16 phase with multiplicity of 3.5. The phosphorous sublattice gradually converts from the net of isolated P{sub 2} dimers found in the ambient NiP, towards zig-zag polymeric P{infinity} chains found in MnP-typemore »« less
https://doi.org/10.1016/j.jssc.2011.05.050
Synthesis, structure, and electronic structure of K{sub 2}CuSbS{sub 3}

Journal Article Bin, Deng ; Chan, George H ; Ellis, Donald E ; ... - Journal of Solid State Chemistry

The new compound K{sub 2}CuSbS{sub 3} has been synthesized by the reaction of K{sub 2}S, Cu, Sb, and S at 823K. The compound crystallizes in the Na{sub 2}CuSbS{sub 3} structure type with four formula units in space group P2{sub 1}/c of the monoclinic system in a cell at 153K of a=6.2712 (6)A, b=17.947 (2)A, c=7.4901 (8)A, {beta}=120.573 (1){sup o}, and V=725.81 (12)A{sup 3}. The structure contains two-dimensional {approx}{sup 2}[CuSbS{sub 3}] layers separated by K atoms. Each {approx}{sup 2}[CuSbS{sub 3}] layer is built from CuS{sub 3} and SbS{sub 3} units. Each Cu atom is pyramidally coordinated to three S atoms withmore »« less
https://doi.org/10.1016/j.jssc.2005.07.027
Peculiarities of thermoelectric half-Heusler phase formation in Gd-Ni-Sb and Lu-Ni-Sb ternary systems

Journal Article Romaka, V.V., E-mail: romakav@lp.edu.ua ; Romaka, L. ; Horyn, A. ; ... - Journal of Solid State Chemistry

The phase equilibria in the Gd–Ni–Sb and Lu-Ni-Sb ternary systems were studied at 873 K by X-ray and metallographic analyses in the whole concentration range. The interaction of the elements in the Gd–Ni–Sb system results the formation of five ternary compounds at investigated temperature: Gd{sub 5}Ni{sub 2}Sb (Mo{sub 5}SiB{sub 2}-type), Gd{sub 5}NiSb{sub 2} (Yb{sub 5}Sb{sub 3}-type), GdNiSb (MgAgAs-type), Gd{sub 3}Ni{sub 6}Sb{sub 5} (Y{sub 3}Ni{sub 6}Sb{sub 5}-type), and GdNi{sub 0.72}Sb{sub 2} (HfCuSi{sub 2}-type). At investigated temperature the Lu-Ni-Sb system is characterized by formation of the LuNiSb (MgAgAs-type), Lu{sub 5}Ni{sub 2}Sb (Mo{sub 5}SiB{sub 2}-type), and Lu{sub 5}Ni{sub 0.56}Sb{sub 2.44} (Yb{sub 5}Sb{sub 3}-type)more »« less
https://doi.org/10.1016/J.JSSC.2016.04.029

Similar Records
Related Works
dataset (1)

Title: Ambient and High Pressure CuNiSb2: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides

Abstract

Citation Formats

Crystal structure of lithium thiochromite, LiCrS2 journal, November 1970

Preparation, crystal structure, and magnetic structure of LiCrS2 and LiVS2 journal, November 1971

Competition between the Direct Exchange Interaction and Superexchange Interaction in Layered Compounds LiCrSe 2 , LiCrTe 2 , and NaCrTe 2 with a Triangular Lattice journal, July 2016

Structure determination of Li x TiS 2 by neutron diffraction journal, February 1980

On the new semiconducting compound CdTlS2 journal, August 1967

On the knowledge of two thallium-tellurochromites [TlCrTe2 and TlCr5Te8] journal, March 1995

The magnetic structure of TlCrTe2 journal, November 2005

Comparative Investigation of the Crystal Structure of LnCuSe2 Compounds (Ln = Tb, Dy, Ho, Er, Tm, Yb and Lu) journal, June 2008

Crystal structure of ∼RCu3S3 and ∼RCuTe2 (R=Gd–Lu) compounds journal, February 2012

Crystal structure of the TmAgTe2 compound journal, April 2007

Crystal structures of the ScAgSe2 and Sc1.02Cu0.54Sn1.1S4 compounds journal, December 2006

Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe 2 , AgSbTe 2 , AgBiS 2 , AgBiSe 2 journal, January 1959

Chemical Modification and Energetically Favorable Atomic Disorder of a Layered Thermoelectric Material TmCuTe 2 Leading to High Performance journal, October 2014

Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening journal, January 2015

High Thermoelectric Properties of n-Type AgBiSe 2 journal, March 2013

Comparing the role of annealing on the transport properties of polymorphous AgBiSe 2 and monophase AgSbSe 2 journal, January 2018

Defect Engineering for Realizing p-Type AgBiSe 2 with a Promising Thermoelectric Performance journal, April 2020

First-principles calculations and experimental studies of XYZ 2 thermoelectric compounds: detailed analysis of van der Waals interactions journal, January 2018

The Stannides AuNiSn2 and AuCuSn2 – Bulk Synthesis and Superstructure Determination journal, June 2006

119Sn Mössbauer Spectroscopy and Chemical Bonding in AuTSn2 (T = Ni, Cu, Pd) journal, July 2006

HfMnSb 2 : A Metal-Ordered NiAs-type Pnictide with a Conical Spin Order journal, June 2016

Discovery of New Minerals Zlatogorite, Turkestanite and Belovite-(La) by Rietveld Refinement from X-Ray Powder Diffraction Data journal, April 1998

Covalent radii revisited journal, January 2008

Magnetic phase diagram of the system Mn 1-x Cr x Sb (0⩽x⩽1) journal, June 1982

Spin Glass State of Mn x Ni 1- x Sb: Synthesis in High Pressure and High Temperature Atmospheres journal, January 1978

Revealing Extremely Low Energy Amplitude Modes in the Charge-Density-Wave Compound LaAgSb 2 journal, March 2017

Characterization of the charge density wave transition and observation of the amplitude mode in LaAuSb 2 journal, June 2019

Large linear magnetoresistance and magnetothermopower in layered SrZnSb 2 journal, October 2012

Nearly massless Dirac fermions hosted by Sb square net in BaMnSb2 journal, July 2016

Castable solid pressure media for multianvil devices journal, January 2020

A short history of SHELX journal, December 2007

Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites journal, March 2000

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Advanced capabilities for materials modelling with Quantum ESPRESSO journal, October 2017

Optimized norm-conserving Vanderbilt pseudopotentials journal, August 2013

Projector augmented-wave method journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Generalized Gradient Approximation Made Simple journal, October 1996

A new experimental phase diagram investigation of Cu–Sb journal, August 2012

On the Properties of the Cr(1+x)Sb, Fe(1+x)Sb, Co(1+x)Sb, Ni(1+x)Sb, Pd(1+x)Sb, and Pt(1+x)Sb Phases. journal, January 1969

Phase Relations in the Nb-Ni-Sb System journal, November 2005

Metastable structures of splat-cooled and vapour- depodited lead and antimony films journal, April 1979

Hypervalent Bonding in One, Two, and Three Dimensions: Extending the Zintl-Klemm Concept to Nonclassical Electron-Rich Networks journal, July 2000

Notizen: Darstellung und Struktur der Phase Li2Sb / Preparation and Crystal Structure of Li2Sb journal, March 1977

Neue ternäre erdalkali-übergangselement-pnictide journal, May 1981

Eu14MnSb11, a novel rare earth metal Zintl compound journal, June 1994

Yb 14 MgSb 11 and Ca 14 MgSb 11 —New Mg-Containing Zintl Compounds and Their Structures, Bonding, and Thermoelectric Properties journal, December 2014

The electronic structure of barium gallium antimonide (Ba7Ga4Sb9): a compound seemingly probing the limits of the Zintl concept journal, August 1990

New insights into the application of the valence rules in Zintl phases—Crystal and electronic structures of Ba7Ga4P9, Ba7Ga4As9, Ba7Al4Sb9, Ba6CaAl4Sb9, and Ba6CaGa4Sb9 journal, April 2016

Ternary Arsenides ACuAs2 and Ternary Antimonides AAgSb2 (A = Rare-Earth Elements and Uranium) with HfCuSi2-Type Structure journal, March 1995

Crystal structures of La3ZrSb5, La3HfSb5, and LaCrSb3· Structural relationships in ternary rare-earth antimonides journal, March 1997

Diamagnetic Corrections and Pascal's Constants journal, April 2008

Magnetism and de Haas–Van Alphen effect in NiSb journal, May 2004

Electrical Resistivity Measurements: a Review journal, January 2013

Title: Ambient and High Pressure CuNiSb₂: Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides

Crystal structure of lithium thiochromite, LiCrS2
journal, November 1970

Preparation, crystal structure, and magnetic structure of LiCrS2 and LiVS2
journal, November 1971

Competition between the Direct Exchange Interaction and Superexchange Interaction in Layered Compounds LiCrSe ₂ , LiCrTe ₂ , and NaCrTe ₂ with a Triangular Lattice
journal, July 2016

Structure determination of Li _x TiS ₂ by neutron diffraction
journal, February 1980

On the new semiconducting compound CdTlS2
journal, August 1967

On the knowledge of two thallium-tellurochromites [TlCrTe2 and TlCr5Te8]
journal, March 1995

The magnetic structure of TlCrTe2
journal, November 2005

Comparative Investigation of the Crystal Structure of LnCuSe2 Compounds (Ln = Tb, Dy, Ho, Er, Tm, Yb and Lu)
journal, June 2008

Crystal structure of ∼RCu3S3 and ∼RCuTe2 (R=Gd–Lu) compounds
journal, February 2012

Crystal structure of the TmAgTe2 compound
journal, April 2007

Crystal structures of the ScAgSe2 and Sc1.02Cu0.54Sn1.1S4 compounds
journal, December 2006

Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe ₂ , AgSbTe ₂ , AgBiS ₂ , AgBiSe ₂
journal, January 1959

Chemical Modification and Energetically Favorable Atomic Disorder of a Layered Thermoelectric Material TmCuTe ₂ Leading to High Performance
journal, October 2014

Computational and experimental investigation of TmAgTe ₂ and XYZ ₂ compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening
journal, January 2015

High Thermoelectric Properties of n-Type AgBiSe ₂
journal, March 2013

Comparing the role of annealing on the transport properties of polymorphous AgBiSe ₂ and monophase AgSbSe ₂
journal, January 2018

Defect Engineering for Realizing p-Type AgBiSe ₂ with a Promising Thermoelectric Performance
journal, April 2020

First-principles calculations and experimental studies of XYZ ₂ thermoelectric compounds: detailed analysis of van der Waals interactions
journal, January 2018

The Stannides AuNiSn2 and AuCuSn2 – Bulk Synthesis and Superstructure Determination
journal, June 2006

119Sn Mössbauer Spectroscopy and Chemical Bonding in AuTSn2 (T = Ni, Cu, Pd)
journal, July 2006

HfMnSb ₂ : A Metal-Ordered NiAs-type Pnictide with a Conical Spin Order
journal, June 2016

Discovery of New Minerals Zlatogorite, Turkestanite and Belovite-(La) by Rietveld Refinement from X-Ray Powder Diffraction Data
journal, April 1998

Covalent radii revisited
journal, January 2008

Magnetic phase diagram of the system Mn _1-x Cr _x Sb (0⩽x⩽1)
journal, June 1982

Spin Glass State of Mn _x Ni _{1- x} Sb: Synthesis in High Pressure and High Temperature Atmospheres
journal, January 1978

Revealing Extremely Low Energy Amplitude Modes in the Charge-Density-Wave Compound ${LaAgSb}_{2}$
journal, March 2017

Characterization of the charge density wave transition and observation of the amplitude mode in ${LaAuSb}_{2}$
journal, June 2019

Large linear magnetoresistance and magnetothermopower in layered SrZnSb ₂
journal, October 2012

Nearly massless Dirac fermions hosted by Sb square net in BaMnSb2
journal, July 2016

Castable solid pressure media for multianvil devices
journal, January 2020

A short history of SHELX
journal, December 2007

Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
journal, March 2000

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Advanced capabilities for materials modelling with Quantum ESPRESSO
journal, October 2017

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

A new experimental phase diagram investigation of Cu–Sb
journal, August 2012

On the Properties of the Cr(1+x)Sb, Fe(1+x)Sb, Co(1+x)Sb, Ni(1+x)Sb, Pd(1+x)Sb, and Pt(1+x)Sb Phases.
journal, January 1969

Phase Relations in the Nb-Ni-Sb System
journal, November 2005

Metastable structures of splat-cooled and vapour- depodited lead and antimony films
journal, April 1979

Hypervalent Bonding in One, Two, and Three Dimensions: Extending the Zintl-Klemm Concept to Nonclassical Electron-Rich Networks
journal, July 2000

Notizen: Darstellung und Struktur der Phase Li2Sb / Preparation and Crystal Structure of Li2Sb
journal, March 1977

Neue ternäre erdalkali-übergangselement-pnictide
journal, May 1981

Eu14MnSb11, a novel rare earth metal Zintl compound
journal, June 1994

Yb ₁₄ MgSb ₁₁ and Ca ₁₄ MgSb ₁₁ —New Mg-Containing Zintl Compounds and Their Structures, Bonding, and Thermoelectric Properties
journal, December 2014

The electronic structure of barium gallium antimonide (Ba7Ga4Sb9): a compound seemingly probing the limits of the Zintl concept
journal, August 1990

New insights into the application of the valence rules in Zintl phases—Crystal and electronic structures of Ba7Ga4P9, Ba7Ga4As9, Ba7Al4Sb9, Ba6CaAl4Sb9, and Ba6CaGa4Sb9
journal, April 2016

Ternary Arsenides ACuAs2 and Ternary Antimonides AAgSb2 (A = Rare-Earth Elements and Uranium) with HfCuSi2-Type Structure
journal, March 1995

Crystal structures of La3ZrSb5, La3HfSb5, and LaCrSb3· Structural relationships in ternary rare-earth antimonides
journal, March 1997

Diamagnetic Corrections and Pascal's Constants
journal, April 2008

Magnetism and de Haas–Van Alphen effect in NiSb
journal, May 2004

Electrical Resistivity Measurements: a Review
journal, January 2013