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

Journal Article · Sun Sep 20 00:00:00 EDT 2020 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.0c01848· OSTI ID:1760277

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

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

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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)

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.

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

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

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

OSTI ID:: 1760277

Journal Information:: Inorganic Chemistry, Vol. 59, Issue 19; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (56)

Crystal structure of lithium thiochromite, LiCrS2 White, John Greville; Pinch, H. L. Inorganic Chemistry, Vol. 9, Issue 11 https://doi.org/10.1021/ic50093a040	journal	November 1970
Preparation, crystal structure, and magnetic structure of LiCrS2 and LiVS2 van Laar, B.; Ijdo, D. J. W. Journal of Solid State Chemistry, Vol. 3, Issue 4 https://doi.org/10.1016/0022-4596(71)90106-X	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 Kobayashi, Shintaro; Ueda, Hiroaki; Michioka, Chishiro Inorganic Chemistry, Vol. 55, Issue 15 https://doi.org/10.1021/acs.inorgchem.6b00610	journal	July 2016
Structure determination of Li _x TiS ₂ by neutron diffraction Dahn, J. R.; McKinnon, W. R.; Haering, R. R. Canadian Journal of Physics, Vol. 58, Issue 2 https://doi.org/10.1139/p80-033	journal	February 1980
On the new semiconducting compound CdTlS2 Guseinov, G. D.; Ismailov, M. Z.; Guseinov, G. G. Materials Research Bulletin, Vol. 2, Issue 8 https://doi.org/10.1016/0025-5408(67)90002-5	journal	August 1967
On the knowledge of two thallium-tellurochromites [TlCrTe2 and TlCr5Te8] Boller, H.; Klepp, K. O.; Kirchmayr, K. Materials Research Bulletin, Vol. 30, Issue 3 https://doi.org/10.1016/0025-5408(95)00002-X	journal	March 1995
The magnetic structure of TlCrTe2 Ronneteg, Sabina; Lumey, Marck-Willem; Dronskowski, Richard Journal of Alloys and Compounds, Vol. 403, Issue 1-2 https://doi.org/10.1016/j.jallcom.2005.05.028	journal	November 2005
Comparative Investigation of the Crystal Structure of LnCuSe2 Compounds (Ln = Tb, Dy, Ho, Er, Tm, Yb and Lu) Daszkiewicz, M.; Gulay, L. D.; Shemet, V. Ya. Zeitschrift für anorganische und allgemeine Chemie, Vol. 634, Issue 6-7 https://doi.org/10.1002/zaac.200800039	journal	June 2008
Crystal structure of ∼RCu3S3 and ∼RCuTe2 (R=Gd–Lu) compounds Gulay, L. D.; Daszkiewicz, M.; Shemet, V. Ya. Journal of Solid State Chemistry, Vol. 186 https://doi.org/10.1016/j.jssc.2011.12.004	journal	February 2012
Crystal structure of the TmAgTe2 compound Gulay, L. D.; Stępień-Damm, J.; Daszkiewicz, M. Journal of Alloys and Compounds, Vol. 431, Issue 1-2 https://doi.org/10.1016/j.jallcom.2006.05.041	journal	April 2007
Crystal structures of the ScAgSe2 and Sc1.02Cu0.54Sn1.1S4 compounds Shemet, V. Ya.; Gulay, L. D.; Olekseyuk, I. D. Journal of Alloys and Compounds, Vol. 426, Issue 1-2 https://doi.org/10.1016/j.jallcom.2006.02.039	journal	December 2006
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe ₂ , AgSbTe ₂ , AgBiS ₂ , AgBiSe ₂ Geller, S.; Wernick, J. H. Acta Crystallographica, Vol. 12, Issue 1 https://doi.org/10.1107/S0365110X59000135	journal	January 1959
Chemical Modification and Energetically Favorable Atomic Disorder of a Layered Thermoelectric Material TmCuTe ₂ Leading to High Performance Lin, Hua; Chen, Hong; Shen, Jin-Ni Chemistry - A European Journal, Vol. 20, Issue 47 https://doi.org/10.1002/chem.201404453	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 Zhu, Hong; Hautier, Geoffroy; Aydemir, Umut Journal of Materials Chemistry C, Vol. 3, Issue 40 https://doi.org/10.1039/C5TC01440A	journal	January 2015
High Thermoelectric Properties of n-Type AgBiSe ₂ Pan, Lin; Bérardan, David; Dragoe, Nita Journal of the American Chemical Society, Vol. 135, Issue 13 https://doi.org/10.1021/ja312474n	journal	March 2013
Comparing the role of annealing on the transport properties of polymorphous AgBiSe ₂ and monophase AgSbSe ₂ Zou, Minmin; Liu, Qing; Wu, Chao-Feng RSC Advances, Vol. 8, Issue 13 https://doi.org/10.1039/C7RA12819C	journal	January 2018
Defect Engineering for Realizing p-Type AgBiSe ₂ with a Promising Thermoelectric Performance Li, Shan; Feng, Zhenzhen; Tang, Zhongjia Chemistry of Materials, Vol. 32, Issue 8 https://doi.org/10.1021/acs.chemmater.0c00481	journal	April 2020
First-principles calculations and experimental studies of XYZ ₂ thermoelectric compounds: detailed analysis of van der Waals interactions Pöhls, Jan-Hendrik; Luo, Zhe; Aydemir, Umut Journal of Materials Chemistry A, Vol. 6, Issue 40 https://doi.org/10.1039/C8TA06470A	journal	January 2018
The Stannides AuNiSn2 and AuCuSn2 – Bulk Synthesis and Superstructure Determination Lange, Stefan; Nilges, Tom; Hoffmann, Rolf-Dieter Zeitschrift für anorganische und allgemeine Chemie, Vol. 632, Issue 7 https://doi.org/10.1002/zaac.200500414	journal	June 2006
119Sn Mössbauer Spectroscopy and Chemical Bonding in AuTSn2 (T = Ni, Cu, Pd) Lange, Stefan; Schappacher, Falko M.; Johrendt, Dirk Zeitschrift für anorganische und allgemeine Chemie, Vol. 632, Issue 8-9 https://doi.org/10.1002/zaac.200600078	journal	July 2006
HfMnSb ₂ : A Metal-Ordered NiAs-type Pnictide with a Conical Spin Order Murakami, Taito; Yamamoto, Takafumi; Tassel, Cédric Angewandte Chemie International Edition, Vol. 55, Issue 34 https://doi.org/10.1002/anie.201602066	journal	June 2016
Discovery of New Minerals Zlatogorite, Turkestanite and Belovite-(La) by Rietveld Refinement from X-Ray Powder Diffraction Data Kabalov, Y.; Sokolova, E. Materials Science Forum, Vol. 278-281 https://doi.org/10.4028/www.scientific.net/MSF.278-281.785	journal	April 1998
Covalent radii revisited Cordero, Beatriz; Gómez, Verónica; Platero-Prats, Ana E. Dalton Transactions, Issue 21 https://doi.org/10.1039/b801115j	journal	January 2008
Magnetic phase diagram of the system Mn _1-x Cr _x Sb (0⩽x⩽1) Reimers, W.; Hellner, E.; Treutmann, W. Journal of Physics C: Solid State Physics, Vol. 15, Issue 16 https://doi.org/10.1088/0022-3719/15/16/017	journal	June 1982
Spin Glass State of Mn _x Ni _{1- x} Sb: Synthesis in High Pressure and High Temperature Atmospheres Adachi, Kengo; Imura, Ryo; Matsui, Masaaki Journal of the Physical Society of Japan, Vol. 44, Issue 1 https://doi.org/10.1143/JPSJ.44.114	journal	January 1978
Revealing Extremely Low Energy Amplitude Modes in the Charge-Density-Wave Compound ${LaAgSb}_{2}$ Chen, R. Y.; Zhang, S. J.; Zhang, M. Y. Physical Review Letters, Vol. 118, Issue 10 https://doi.org/10.1103/PhysRevLett.118.107402	journal	March 2017
Characterization of the charge density wave transition and observation of the amplitude mode in ${LaAuSb}_{2}$ Kuo, C. N.; Shen, D.; Li, B. S. Physical Review B, Vol. 99, Issue 23 https://doi.org/10.1103/PhysRevB.99.235121	journal	June 2019
Large linear magnetoresistance and magnetothermopower in layered SrZnSb ₂ Wang, Kefeng; Petrovic, C. Applied Physics Letters, Vol. 101, Issue 15 https://doi.org/10.1063/1.4758298	journal	October 2012
Nearly massless Dirac fermions hosted by Sb square net in BaMnSb2 Liu, Jinyu; Hu, Jin; Cao, Huibo Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep30525	journal	July 2016
Castable solid pressure media for multianvil devices Walker, David; Li, Jie Matter and Radiation at Extremes, Vol. 5, Issue 1 https://doi.org/10.1063/1.5129534	journal	January 2020
A short history of SHELX Sheldrick, George M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122 https://doi.org/10.1107/S0108767307043930	journal	December 2007
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites Bellaiche, L.; Vanderbilt, David Physical Review B, Vol. 61, Issue 12 https://doi.org/10.1103/PhysRevB.61.7877	journal	March 2000
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
A new experimental phase diagram investigation of Cu–Sb Fürtauer, Siegfried; Flandorfer, Hans Monatshefte für Chemie - Chemical Monthly, Vol. 143, Issue 9 https://doi.org/10.1007/s00706-012-0737-1	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. Kjekshus, Arne; Walseth, Kjell P.; Rasmussen, Svend Erik Acta Chemica Scandinavica, Vol. 23 https://doi.org/10.3891/acta.chem.scand.23-2621	journal	January 1969
Phase Relations in the Nb-Ni-Sb System Lomnytska, Ya. F.; Berezovets, V. V. Inorganic Materials, Vol. 41, Issue 11 https://doi.org/10.1007/s10789-005-0281-z	journal	November 2005
Metastable structures of splat-cooled and vapour- depodited lead and antimony films Akhtar, Dilshad; Vankar, V. D.; Goel, T. C. Thin Solid Films, Vol. 58, Issue 2 https://doi.org/10.1016/0040-6090(79)90266-9	journal	April 1979
Hypervalent Bonding in One, Two, and Three Dimensions: Extending the Zintl-Klemm Concept to Nonclassical Electron-Rich Networks A. Papoian, Garegin; Hoffmann, Roald Angewandte Chemie International Edition, Vol. 39, Issue 14 https://doi.org/10.1002/1521-3773(20000717)39:14<2408::AID-ANIE2408>3.0.CO;2-U	journal	July 2000
Notizen: Darstellung und Struktur der Phase Li2Sb / Preparation and Crystal Structure of Li2Sb Müller, Wiking Zeitschrift für Naturforschung B, Vol. 32, Issue 3 https://doi.org/10.1515/znb-1977-0326	journal	March 1977
Neue ternäre erdalkali-übergangselement-pnictide Brechtel, Erwin; Cordier, Gerhard; Schäfer, Herbert Journal of the Less Common Metals, Vol. 79, Issue 1 https://doi.org/10.1016/0022-5088(81)90057-6	journal	May 1981
Eu14MnSb11, a novel rare earth metal Zintl compound Rehr, Anette; Kauzlarich, Susan M. Journal of Alloys and Compounds, Vol. 207-208 https://doi.org/10.1016/0925-8388(94)90255-0	journal	June 1994
Yb ₁₄ MgSb ₁₁ and Ca ₁₄ MgSb ₁₁ —New Mg-Containing Zintl Compounds and Their Structures, Bonding, and Thermoelectric Properties Hu, Yufei; Wang, Jian; Kawamura, Airi Chemistry of Materials, Vol. 27, Issue 1 https://doi.org/10.1021/cm504059t	journal	December 2014
The electronic structure of barium gallium antimonide (Ba7Ga4Sb9): a compound seemingly probing the limits of the Zintl concept Alemany, Pere; Alvarez, Santiago; Hoffmann, Roald Inorganic Chemistry, Vol. 29, Issue 17 https://doi.org/10.1021/ic00342a004	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 He, Hua; Stoyko, Stanislav; Bobev, Svilen Journal of Solid State Chemistry, Vol. 236 https://doi.org/10.1016/j.jssc.2015.07.015	journal	April 2016
Ternary Arsenides ACuAs2 and Ternary Antimonides AAgSb2 (A = Rare-Earth Elements and Uranium) with HfCuSi2-Type Structure Brylak, Markus; Möller, Manfred H.; Jeitschko, Wolfgang Journal of Solid State Chemistry, Vol. 115, Issue 2 https://doi.org/10.1006/jssc.1995.1138	journal	March 1995
Crystal structures of La3ZrSb5, La3HfSb5, and LaCrSb3· Structural relationships in ternary rare-earth antimonides Ferguson, Michael J.; Hushagen, Ryan W.; Mar, Arthur Journal of Alloys and Compounds, Vol. 249, Issue 1-2 https://doi.org/10.1016/S0925-8388(96)02630-8	journal	March 1997
Diamagnetic Corrections and Pascal's Constants Bain, Gordon A.; Berry, John F. Journal of Chemical Education, Vol. 85, Issue 4 https://doi.org/10.1021/ed085p532	journal	April 2008
Magnetism and de Haas–Van Alphen effect in NiSb Kobayashi, H.; Kageshima, M.; Kimura, N. Journal of Magnetism and Magnetic Materials, Vol. 272-276 https://doi.org/10.1016/j.jmmm.2003.11.172	journal	May 2004
Electrical Resistivity Measurements: a Review Singh, Yadunath International Journal of Modern Physics: Conference Series, Vol. 22 https://doi.org/10.1142/S2010194513010970	journal	January 2013

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

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

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