Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties
Abstract
Single crystals of Nd4FeOS6 were grown from an Fe-S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd4MnOSe6-type structure (P63mc, a = 9.2693(1) Å, c = 6.6650(1) Å, V = 495.94(1) Å3, Z = 2), featuring parallel chains of face-sharing [FeS6x1/2]4- trigonal antiprisms and interlinked [Nd4OS3]4+ cubane-like clusters. Oxygen atoms were found to be trapped by Nd4 clusters in the [Nd4OS3]4+ chains. Structural differences among Nd4MnOSe6-type Nd4FeOS6 and the related La3CuSiS7- and Pr8CoGa3-type structures have been described. Magnetic susceptibility measurements on Nd4FeOS6 suggested the dominance of antiferromagnetic interactions at low temperature, but no magnetic ordering down to 2 K was observed. Spin-polarized electronic structure calculations revealed magnetic frustration with dominant antiferromagnetic interactions.
- Authors:
-
- Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering
- Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering; Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
- Ames Lab., Ames, IA (United States). Dept. of Chemistry
- Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering and Dept. of Chemistry
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office; USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1221923
- Alternate Identifier(s):
- OSTI ID: 1252532
- Report Number(s):
- IS-J-8765
Journal ID: ISSN 0022-4596; PII: 3028
- Grant/Contract Number:
- AC02-07CH11358; DMR-12-09135
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Solid State Chemistry
- Additional Journal Information:
- Journal Volume: 229; Journal Issue: C; Journal ID: ISSN 0022-4596
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Lin, Qisheng, Taufour, Valentin, Zhang, Yuemei, Wood, Max, Drtina, Thomas, Bud’ko, Sergey L., Canfield, Paul C., and Miller, Gordon J. Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties. United States: N. p., 2015.
Web. doi:10.1016/j.jssc.2015.05.020.
Lin, Qisheng, Taufour, Valentin, Zhang, Yuemei, Wood, Max, Drtina, Thomas, Bud’ko, Sergey L., Canfield, Paul C., & Miller, Gordon J. Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties. United States. https://doi.org/10.1016/j.jssc.2015.05.020
Lin, Qisheng, Taufour, Valentin, Zhang, Yuemei, Wood, Max, Drtina, Thomas, Bud’ko, Sergey L., Canfield, Paul C., and Miller, Gordon J. Fri .
"Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties". United States. https://doi.org/10.1016/j.jssc.2015.05.020. https://www.osti.gov/servlets/purl/1221923.
@article{osti_1221923,
title = {Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties},
author = {Lin, Qisheng and Taufour, Valentin and Zhang, Yuemei and Wood, Max and Drtina, Thomas and Bud’ko, Sergey L. and Canfield, Paul C. and Miller, Gordon J.},
abstractNote = {Single crystals of Nd4FeOS6 were grown from an Fe-S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd4MnOSe6-type structure (P63mc, a = 9.2693(1) Å, c = 6.6650(1) Å, V = 495.94(1) Å3, Z = 2), featuring parallel chains of face-sharing [FeS6x1/2]4- trigonal antiprisms and interlinked [Nd4OS3]4+ cubane-like clusters. Oxygen atoms were found to be trapped by Nd4 clusters in the [Nd4OS3]4+ chains. Structural differences among Nd4MnOSe6-type Nd4FeOS6 and the related La3CuSiS7- and Pr8CoGa3-type structures have been described. Magnetic susceptibility measurements on Nd4FeOS6 suggested the dominance of antiferromagnetic interactions at low temperature, but no magnetic ordering down to 2 K was observed. Spin-polarized electronic structure calculations revealed magnetic frustration with dominant antiferromagnetic interactions.},
doi = {10.1016/j.jssc.2015.05.020},
journal = {Journal of Solid State Chemistry},
number = C,
volume = 229,
place = {United States},
year = {Fri May 22 00:00:00 EDT 2015},
month = {Fri May 22 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
Theory of Crystal-Field Effects in 3d-4f Intermetallic Compounds
book, January 2007
- Kuz'min, M. D.; Tishin, A. M.
- Handbook of Magnetic Materials
3d, 4f and 5f heavy fermion systems: Similarities and differences
journal, April 1990
- Coles, B. R.
- Physica B: Condensed Matter, Vol. 163, Issue 1-3
High-field properties of 3d-4f intermetallic compounds
journal, March 1992
- de Boer, F. R.; Buschow, K. H. J.
- Physica B: Condensed Matter, Vol. 177, Issue 1-4
Band structure theory of magnetism in 3d-4f compounds
journal, May 1998
- Richter, Manuel
- Journal of Physics D: Applied Physics, Vol. 31, Issue 9
Exchange and anisotropy in 3d-4f compounds
journal, January 1994
- Franse, J. J. M.; Kayzel, F. E.; Thuy, N. P.
- Journal of Magnetism and Magnetic Materials, Vol. 129, Issue 1
Rare earth elements and permanent magnets (invited)
journal, April 2012
- Dent, Peter C.
- Journal of Applied Physics, Vol. 111, Issue 7
Suppression of ferromagnetism in the La(V x Cr 1− x )Sb 3 system
journal, March 2014
- Lin, Xiao; Taufour, Valentin; Bud’ko, Sergey L.
- Philosophical Magazine, Vol. 94, Issue 12
Growth of single crystals from metallic fluxes
journal, June 1992
- Canfield, P. C.; Fisk, Z.
- Philosophical Magazine B, Vol. 65, Issue 6
M10S14O-type oxysulphides (M La, Ce, Pr, Nd, Sm) as an “oxygen trap” in oxidation reactions of reduced lanthanide chlorides with sulphur
journal, October 1991
- Schleid, Thomas; Lissner, Falk
- Journal of the Less Common Metals, Vol. 175, Issue 2
Seven new rare-earth transition-metal oxychalcogenides: Syntheses and characterization of Ln4MnOSe6 (Ln=La, Ce, Nd), Ln4FeOSe6 (Ln=La, Ce, Sm), and La4MnOS6
journal, May 2005
- Ijjaali, Ismail; Deng, Bin; Ibers, James A.
- Journal of Solid State Chemistry, Vol. 178, Issue 5
Single-crystal structure validation with the program PLATON
journal, January 2003
- Spek, A. L.
- Journal of Applied Crystallography, Vol. 36, Issue 1, p. 7-13
STRUCTURE TIDY – a computer program to standardize crystal structure data
journal, April 1987
- Gelato, L. M.; Parthé, E.
- Journal of Applied Crystallography, Vol. 20, Issue 2
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
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
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
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
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Calculation of magneto-optical properties for 4f systems: LSDA + Hubbard U results
journal, November 1995
- Harmon, B. N.; Antropov, V. P.; Liechtenstein, A. I.
- Journal of Physics and Chemistry of Solids, Vol. 56, Issue 11
K5InTe4.KCl
journal, December 1994
- Sportouch, S.; Belin, C.; Tillard-Charbonnel, M.
- Acta Crystallographica Section C Crystal Structure Communications, Vol. 50, Issue 12
Formation of a Nitrogenase P-cluster [Fe 8 S 7 ] Core via Reductive Fusion of Two All-Ferric [Fe 4 S 4 ] Clusters
journal, July 2012
- Ohki, Yasuhiro; Tanifuji, Kazuki; Yamada, Norihiro
- Chemistry - An Asian Journal, Vol. 7, Issue 10
Refinement of the Nd 2 O 3 structure and determination of the neutron scattering length of neodymium
journal, November 1975
- Boucherle, J. X.; Schweizer, J.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 31, Issue 11
The Metal Flux: A Preparative Tool for the Exploration of Intermetallic Compounds
journal, November 2005
- Kanatzidis, Mercouri G.; Pöttgen, Rainer; Jeitschko, Wolfgang
- Angewandte Chemie International Edition, Vol. 44, Issue 43
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
journal, August 1985
- Brown, I. D.; Altermatt, D.
- Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4
Crystal structures of the R3Ag1−δTSe7 (R=La–Nd, Sm, Gd–Dy, δ=0–0.30; T=Ge, Si) compounds
journal, January 2009
- Daszkiewicz, M.; Gulay, L. D.; Lychmanyuk, O. S.
- Journal of Alloys and Compounds, Vol. 467, Issue 1-2
Crystal structures of the La3AgSnSe7 and R3Ag1−δSnS7 (R=La, Ce; δ=0.18−0.19) compounds
journal, July 2007
- Daszkiewicz, M.; Gulay, L. D.; Pietraszko, A.
- Journal of Solid State Chemistry, Vol. 180, Issue 7
Rare-earth transition-metal indium sulphides RE3FeInS7 (RE=La–Pr), RE3CoInS7 (RE=La, Ce), and La3NiInS7
journal, December 2013
- Rudyk, Brent W.; Stoyko, Stanislav S.; Mar, Arthur
- Journal of Solid State Chemistry, Vol. 208
Rare-earth transition-metal gallium chalcogenides RE3MGaCh7 (M=Fe, Co, Ni; Ch=S, Se)
journal, February 2014
- Rudyk, Brent W.; Stoyko, Stanislav S.; Oliynyk, Anton O.
- Journal of Solid State Chemistry, Vol. 210, Issue 1
Rare-earth transition-metal chalcogenides Ln3MGaS7 (Ln=Nd, Sm, Dy, Er; M=Co, Ni) and Ln3MGaSe7 (Ln=Nd, Sm, Gd, Dy, M=Co; Ln=Nd, Gd, Dy, M=Ni)
journal, May 2014
- Yin, Wenlong; Shi, Youguo; Kang, Bin
- Journal of Solid State Chemistry, Vol. 213
Ln3FeGaQ7: A new series of transition-metal rare-earth chalcogenides
journal, June 2013
- Yin, Wenlong; Wang, Wendong; Kang, Lei
- Journal of Solid State Chemistry, Vol. 202
Rare-earth rich indides RE8CoIn3 (RE = Y, Dy–Tm, Lu)
journal, July 2013
- Dzevenko, M.; Bigun, I.; Pustovoychenko, M.
- Intermetallics, Vol. 38
Spin-Hamiltonian and density functional theory descriptions of spin exchange interactions
journal, February 2001
- Dai, Dadi; Whangbo, Myung-Hwan
- The Journal of Chemical Physics, Vol. 114, Issue 7
Spin exchange interactions of a spin dimer: Analysis of broken-symmetry spin states in terms of the eigenstates of Heisenberg and Ising spin Hamiltonians
journal, January 2003
- Dai, Dadi; Whangbo, Myung-Hwan
- The Journal of Chemical Physics, Vol. 118, Issue 1
Spin exchange interactions and magnetic structures of extended magnetic solids with localized spins: theoretical descriptions on formal, quantitative and qualitative levels
journal, December 2003
- Whangbo, Myung-Hwan; Koo, Hyun-Joo; Dai, Dadi
- Journal of Solid State Chemistry, Vol. 176, Issue 2
Works referencing / citing this record:
Synthesis, crystal and electronic structures, physical properties and 121 Sb and 151 Eu Mössbauer spectroscopy of the alumo-antimonide Zintl-phase Eu 5 Al 2 Sb 6
journal, January 2017
- Radzieowski, Mathis; Block, Theresa; Fickenscher, Thomas
- Materials Chemistry Frontiers, Vol. 1, Issue 8
Polar Intermetallics Pr 5 Co 2 Ge 3 and Pr 7 Co 2 Ge 4 with Planar Hydrocarbon-Like Metal Clusters
journal, July 2017
- Lin, Qisheng; Aguirre, Kaiser; Saunders, Scott M.
- Chemistry - A European Journal, Vol. 23, Issue 44
A study of the physical properties of single crystalline Fe5B2P
journal, March 2016
- Lamichhane, Tej N.; Taufour, Valentin; Thimmaiah, Srinivasa
- Journal of Magnetism and Magnetic Materials, Vol. 401