Materials Data on V4O7F5 by Materials Project
V4O7F5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- and two F1- atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of V–O bond distances ranging from 1.73–2.05 Å. There are one shorter (2.02 Å) and one longer (2.11 Å) V–F bond lengths. In the second V+4.75+ site, V+4.75+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of V–O bond distances ranging from 1.66–1.92 Å. There are a spread of V–F bond distances ranging from 1.88–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.75+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.75+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.75+ 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:
- 1294398
- Report Number(s):
- mp-764106
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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