U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(TiS2)2 by Materials Project
Abstract
Ca(TiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.75–2.79 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (2.30 Å) and two longer (2.41 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.52–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the second S2- site, S2-more »
- Publication Date:
- Other Number(s):
- mvc-16659
- 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; Ca(TiS2)2; Ca-S-Ti; crystal structure
- OSTI Identifier:
- 1319912
- DOI:
- https://doi.org/10.17188/1319912
Citation Formats
Materials Data on Ca(TiS2)2 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1319912.
Materials Data on Ca(TiS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1319912
2014.
"Materials Data on Ca(TiS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1319912. https://www.osti.gov/servlets/purl/1319912. Pub date:Sun Sep 07 20:00:00 EDT 2014
@article{osti_1319912,
title = {Materials Data on Ca(TiS2)2 by Materials Project},
abstractNote = {Ca(TiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.75–2.79 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (2.30 Å) and two longer (2.41 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.52–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti3+ atoms.},
doi = {10.17188/1319912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}