Materials Data on Cs3GaAs2 by Materials Project
Cs3GaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.23 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two As3- atoms. There are one shorter (3.77 Å) and one longer (3.84 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.58–3.83 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.37–2.49 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.39–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent Ga3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six 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:
- 1265215
- Report Number(s):
- mp-541678
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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