U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti2VS4 by Materials Project
Abstract
Ti2VS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–S bond distances ranging from 2.42–2.55 Å. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.40 Å) and four longer (2.44 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing STi3V2 trigonal bipyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one V2+ atom.
- Publication Date:
- Other Number(s):
- mp-1025368
- 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; S-Ti-V; Ti2VS4; crystal structure
- OSTI Identifier:
- 1355249
- DOI:
- https://doi.org/10.17188/1355249
Citation Formats
Materials Data on Ti2VS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355249.
Materials Data on Ti2VS4 by Materials Project. United States. doi:https://doi.org/10.17188/1355249
2020.
"Materials Data on Ti2VS4 by Materials Project". United States. doi:https://doi.org/10.17188/1355249. https://www.osti.gov/servlets/purl/1355249. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1355249,
title = {Materials Data on Ti2VS4 by Materials Project},
abstractNote = {Ti2VS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–S bond distances ranging from 2.42–2.55 Å. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.40 Å) and four longer (2.44 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing STi3V2 trigonal bipyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one V2+ atom.},
doi = {10.17188/1355249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}