Materials Data on Ca(TiS2)2 by Materials Project
Ca(TiS2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.62 Å) and one longer (2.63 Å) Ca–S bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. In the second Ti3+ site, Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted edge and corner-sharing SCaTi3 tetrahedra. In the second S2- site, S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SCaTi3 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1318314
- Report Number(s):
- mvc-11748
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ca(TiS2)2 by Materials Project
Materials Data on Ca(TiS2)2 by Materials Project