Materials Data on Ba3Bi2F12 by Materials Project
Ba3Bi2F12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–2.77 Å. In the third Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form distorted corner-sharing BiF6 pentagonal pyramids. There are a spread of Bi–F bond distances ranging from 2.19–2.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.14–2.95 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Bi tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Bi tetrahedra. In the sixth F1- site, F1- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of edge and corner-sharing FBa3Bi tetrahedra. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Bi3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Bi3+ atom. In the twelfth F1- site, F1- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FBa3Bi tetrahedra.
- 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:
- 1282615
- Report Number(s):
- mp-675179
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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