Ni{sub 7-{delta}}SnTe{sub 2}: Modulated crystal structure refinement, electronic structure and anisotropy of electroconductivity

Journal Article · Mon Jan 15 00:00:00 EST 2007 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2006.09.003· OSTI ID:21015641

Isaeva, A A ^[1]; Baranov, A I ^[2]; Doert, Th ^[3]; Kulbachinskii, V A ^[4]; Gurin, P V ^[4]; Kytin, V G ^[4]; Shtanov, V I ^[5]

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1. Department of Materials Science, Moscow State University, Leninskie Gory, Moscow 119992, GSP-2 (Russian Federation)
2. Max Planck Institute for Chemical Physics of Solids, Noethnitzer Strasse, 40, 01187 Dresden (Germany)
3. Institute of Inorganic Chemistry, Dresden University of Technology, 01062 Dresden (Germany)
4. Department of Physics, Moscow State University, Leninskie Gory, Moscow 119992, GSP-2 (Russian Federation)
5. Department of Chemistry, Moscow State University, Leninskie Gory, Moscow 119992, GSP-2 (Russian Federation)

Single crystals of Ni{sub 7-{delta}}SnTe{sub 2} were grown during re-crystallization of the presynthesized powder in a two zone furnace. The modulated structure was solved and refined in the (3+2)-dimensional superspace group I4/mmm(0-{alpha}0, {alpha}00)0.ss.mm with lattice parameters a=3.759(1) and c=19.410(2)A (measured at 153K) and Z=2. Satellite reflections observed in the diffraction images can be assigned to the incommensurate modulation vectors q{sub 1}=da* and q{sub 2}=db* with d=0.410(1). The composition resulting from X-ray structure refinement is Ni{sub 5.81}SnTe{sub 2}. The structure model has been also developed in the orthorhombic (3+1)-dimensional superspace group Immm({alpha}00)00s assuming twinning according to [110], giving thus the composition Ni{sub 5.79}SnTe{sub 2}. The origin of the modulation can be attributed to a variation of the occupancy of the Ni(3) site in Ni/Te slabs of the structure. Band structure calculations on a commensurate approximant and single crystal electrical resistivity measurements reveal anisotropic metallic conductivity for this compound.

• OSTI ID: 21015641
• Journal Information: Journal of Solid State Chemistry, Vol. 180, Issue 1; Other Information: DOI: 10.1016/j.jssc.2006.09.003; PII: S0022-4596(06)00505-6; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

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37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANISOTROPY
CHALCOGENIDES
CHEMICAL BONDS
CRYSTALLIZATION
DIFFRACTION
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
LATTICE PARAMETERS
MONOCRYSTALS
ORTHORHOMBIC LATTICES
POWDERS
TETRAGONAL LATTICES
TWINNING