Materials Data on V3O2F5 by Materials Project
Abstract
V3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing VO2F4 octahedra. Both V–O bond lengths are 1.94 Å. There are a spread of V–F bond distances ranging from 2.01–2.12 Å. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.96 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.99–2.14 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1101202
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; V3O2F5; F-O-V
- OSTI Identifier:
- 1746599
- DOI:
- https://doi.org/10.17188/1746599
Citation Formats
The Materials Project. Materials Data on V3O2F5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746599.
The Materials Project. Materials Data on V3O2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1746599
The Materials Project. 2020.
"Materials Data on V3O2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1746599. https://www.osti.gov/servlets/purl/1746599. Pub date:Sat May 23 00:00:00 EDT 2020
@article{osti_1746599,
title = {Materials Data on V3O2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {V3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing VO2F4 octahedra. Both V–O bond lengths are 1.94 Å. There are a spread of V–F bond distances ranging from 2.01–2.12 Å. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.96 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.99–2.14 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms.},
doi = {10.17188/1746599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}