Materials Data on CsTeSe3 by Materials Project
CsTeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.92 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.67- atoms. There are a spread of Te–Se bond distances ranging from 2.66–3.24 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Te4+, and one Se+1.67- atom. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.42 Å.
- 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:
- 1313240
- Report Number(s):
- mp-9462
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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