Materials Data on KBi2F7 by Materials Project
KBi2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.47–2.94 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.30 Å. There are four inequivalent Bi3+ sites. In the first 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 2.19–2.70 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 2.14–2.88 Å. In the third 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 2.20–2.69 Å. In the fourth 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 2.17–2.56 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted FK3Bi tetrahedra that share corners with six equivalent FK3Bi tetrahedra and corners with three equivalent FK4 trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four K1+ atoms to form distorted FK4 trigonal pyramids that share corners with three equivalent FK3Bi tetrahedra and corners with six equivalent FK4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ 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:
- 1282637
- Report Number(s):
- mp-675250
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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