U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiV3OF11 by Materials Project
Abstract
LiV2OF7VF4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one LiV2OF7 sheet oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In the LiV2OF7 sheet, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.89–2.18 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There is one shorter (1.81 Å) and one longer (1.90 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.16 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V4+ atoms. There are seven inequivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-850742
- 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; LiV3OF11; F-Li-O-V
- OSTI Identifier:
- 1308760
- DOI:
- https://doi.org/10.17188/1308760
Citation Formats
The Materials Project. Materials Data on LiV3OF11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308760.
The Materials Project. Materials Data on LiV3OF11 by Materials Project. United States. doi:https://doi.org/10.17188/1308760
The Materials Project. 2020.
"Materials Data on LiV3OF11 by Materials Project". United States. doi:https://doi.org/10.17188/1308760. https://www.osti.gov/servlets/purl/1308760. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308760,
title = {Materials Data on LiV3OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV2OF7VF4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one LiV2OF7 sheet oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In the LiV2OF7 sheet, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.89–2.18 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There is one shorter (1.81 Å) and one longer (1.90 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.16 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the VF4 sheet, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–F bond distances ranging from 1.76–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.},
doi = {10.17188/1308760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}