Materials Data on Cs(Ti3Se4)2 by Materials Project
Cs(Ti3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Cs–Se bond lengths are 3.48 Å. There are three inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.55–2.70 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1690654
- Report Number(s):
- mp-1229235
- Country of Publication:
- United States
- Language:
- English
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