Materials Data on CsGaSe3 by Materials Project
CsGaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.35 Å. Ga3+ is bonded to four Se+1.33- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ga3+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ 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:
- 1262874
- Report Number(s):
- mp-510283
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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