Materials Data on Cs3GaP2 by Materials Project
Cs3GaP2 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 P3- atoms. There are a spread of Cs–P bond distances ranging from 3.65–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.64 Å) and one longer (3.72 Å) Cs–P bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.50–3.76 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.51–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.25–2.39 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.28–2.40 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second P3- site, P3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ga3+ atoms. In the third P3- site, P3- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Ga3+ atoms. In the fourth P3- site, P3- 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:
- 1751897
- Report Number(s):
- mp-1201960
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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