U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V8GaGeS16 by Materials Project
Abstract
V8GaGeS16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent V+3.12+ sites. In the first V+3.12+ site, V+3.12+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.57 Å. In the second V+3.12+ site, V+3.12+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–S bond lengths are 2.31 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ge–S bond lengths are 2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometrymore »
- Publication Date:
- Other Number(s):
- mp-1216418
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ga-Ge-S-V; V8GaGeS16; crystal structure
- OSTI Identifier:
- 1680344
- DOI:
- https://doi.org/10.17188/1680344
Citation Formats
Materials Data on V8GaGeS16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680344.
Materials Data on V8GaGeS16 by Materials Project. United States. doi:https://doi.org/10.17188/1680344
2020.
"Materials Data on V8GaGeS16 by Materials Project". United States. doi:https://doi.org/10.17188/1680344. https://www.osti.gov/servlets/purl/1680344. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1680344,
title = {Materials Data on V8GaGeS16 by Materials Project},
abstractNote = {V8GaGeS16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent V+3.12+ sites. In the first V+3.12+ site, V+3.12+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.57 Å. In the second V+3.12+ site, V+3.12+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–S bond lengths are 2.31 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ge–S bond lengths are 2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.12+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.12+ atoms. In the third S2- site, S2- is bonded to three V+3.12+ and one Ga3+ atom to form a mixture of corner and edge-sharing SV3Ga tetrahedra. In the fourth S2- site, S2- is bonded to three V+3.12+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three equivalent SV3Ge tetrahedra and edges with three SV3Ga tetrahedra.},
doi = {10.17188/1680344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}