Materials Data on Cs3Ga2F9 by Materials Project
Cs3Ga2F9 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.51 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.21–3.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.85 Å) and three longer (2.05 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the fourth Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in an L-shaped geometry to four Cs1+ and two Ga3+ atoms.
- 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:
- 1269173
- Report Number(s):
- mp-556103
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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