Materials Data on V6O7F5 by Materials Project
V6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–O bond distances ranging from 1.93–2.13 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) V–F bond lengths. In the second V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) V–F bond lengths. In the third V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.91–2.01 Å. There are a spread of V–F bond distances ranging from 2.04–2.11 Å. In the fourth V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of V–O bond distances ranging from 1.85–1.91 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) V–F bond lengths. In the fifth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is two shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.17 Å. In the sixth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of V–O bond distances ranging from 1.96–2.02 Å. There are a spread of V–F bond distances ranging from 2.01–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.17+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ 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:
- 1294099
- Report Number(s):
- mp-763935
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on V6O7F5 by Materials Project
Materials Data on V6O7F5 by Materials Project