Materials Data on CaTi2S5 by Materials Project
CaTi2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.12 Å. Ti4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.16–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing SCa2Ti2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom.
- 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:
- 1319033
- Report Number(s):
- mvc-14054
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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