Materials Data on Ta3VS6 by Materials Project
Abstract
Ta3VS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent VS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent VS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one V3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1190092
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ta3VS6; S-Ta-V
- OSTI Identifier:
- 1729311
- DOI:
- https://doi.org/10.17188/1729311
Citation Formats
The Materials Project. Materials Data on Ta3VS6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1729311.
The Materials Project. Materials Data on Ta3VS6 by Materials Project. United States. doi:https://doi.org/10.17188/1729311
The Materials Project. 2020.
"Materials Data on Ta3VS6 by Materials Project". United States. doi:https://doi.org/10.17188/1729311. https://www.osti.gov/servlets/purl/1729311. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729311,
title = {Materials Data on Ta3VS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3VS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent VS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent VS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one V3+ atom.},
doi = {10.17188/1729311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}