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Title: Materials Data on Li2V3(FeO6)2 by Materials Project

Abstract

Li2V3(FeO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the second O site, O is bonded inmore » a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one Fe atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the fifth O site, O is bonded in a linear geometry to one V and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom.« less

Publication Date:
Other Number(s):
mp-776874
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; Li2V3(FeO6)2; Fe-Li-O-V
OSTI Identifier:
1304519
DOI:
10.17188/1304519

Citation Formats

The Materials Project. Materials Data on Li2V3(FeO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304519.
The Materials Project. Materials Data on Li2V3(FeO6)2 by Materials Project. United States. doi:10.17188/1304519.
The Materials Project. 2020. "Materials Data on Li2V3(FeO6)2 by Materials Project". United States. doi:10.17188/1304519. https://www.osti.gov/servlets/purl/1304519. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304519,
title = {Materials Data on Li2V3(FeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2V3(FeO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one Fe atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the fifth O site, O is bonded in a linear geometry to one V and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom.},
doi = {10.17188/1304519},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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