Materials Data on ZnBiF5 by Materials Project
ZnBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five F1- atoms to form distorted ZnF5 trigonal bipyramids that share corners with six BiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–66°. There are a spread of Zn–F bond distances ranging from 1.94–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to five F1- atoms to form distorted ZnF5 trigonal bipyramids that share corners with six BiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Zn–F bond distances ranging from 1.93–2.43 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–F bond distances ranging from 2.24–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–F bond distances ranging from 2.25–2.36 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Zn2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ 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:
- 1319544
- Report Number(s):
- mvc-15828
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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