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Title: Materials Data on LiV(OF)2 by Materials Project

Abstract

LiV(OF)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There is one shorter (1.93 Å) and one longer (1.97 Å) Li–O bond length. There is one shorter (1.91 Å) and one longer (1.93 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are one shorter (2.06 Å) and one longer (2.08 Å) Li–O bond lengths. There is one shorter (1.88 Å) and one longer (1.91 Å) Li–F bond length. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with two VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.63–2.14 Å. There are one shorter (1.88 Å) andmore » one longer (2.12 Å) V–F bond lengths. In the second V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with two equivalent VO4F2 octahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) V–O bond length. Both V–F bond lengths are 1.88 Å. In the third V5+ site, V5+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with six LiO2F2 tetrahedra and edges with two equivalent VO4F2 octahedra. Both V–O bond lengths are 1.76 Å. There is two shorter (1.82 Å) and two longer (2.09 Å) V–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V5+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V5+ atoms.« less

Publication Date:
Other Number(s):
mp-765509
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiV(OF)2; F-Li-O-V
OSTI Identifier:
1296090
DOI:
10.17188/1296090

Citation Formats

The Materials Project. Materials Data on LiV(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296090.
The Materials Project. Materials Data on LiV(OF)2 by Materials Project. United States. doi:10.17188/1296090.
The Materials Project. 2020. "Materials Data on LiV(OF)2 by Materials Project". United States. doi:10.17188/1296090. https://www.osti.gov/servlets/purl/1296090. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296090,
title = {Materials Data on LiV(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV(OF)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There is one shorter (1.93 Å) and one longer (1.97 Å) Li–O bond length. There is one shorter (1.91 Å) and one longer (1.93 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are one shorter (2.06 Å) and one longer (2.08 Å) Li–O bond lengths. There is one shorter (1.88 Å) and one longer (1.91 Å) Li–F bond length. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with two VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.63–2.14 Å. There are one shorter (1.88 Å) and one longer (2.12 Å) V–F bond lengths. In the second V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with two equivalent VO4F2 octahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) V–O bond length. Both V–F bond lengths are 1.88 Å. In the third V5+ site, V5+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with six LiO2F2 tetrahedra and edges with two equivalent VO4F2 octahedra. Both V–O bond lengths are 1.76 Å. There is two shorter (1.82 Å) and two longer (2.09 Å) V–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V5+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V5+ atoms.},
doi = {10.17188/1296090},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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