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Title: Materials Data on Li4V3CrO8 by Materials Project

Abstract

Li4V3CrO8 is alpha Po-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.05 Å) and two longer (2.07 Å) V–O bond lengths. Cr3+ is bonded tomore » six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve equivalent OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent V3+, and one Cr3+ atom to form OLi3V2Cr octahedra that share corners with six equivalent OLi3V2Cr octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1177371
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; Li4V3CrO8; Cr-Li-O-V
OSTI Identifier:
1677083
DOI:
https://doi.org/10.17188/1677083

Citation Formats

The Materials Project. Materials Data on Li4V3CrO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677083.
The Materials Project. Materials Data on Li4V3CrO8 by Materials Project. United States. doi:https://doi.org/10.17188/1677083
The Materials Project. 2020. "Materials Data on Li4V3CrO8 by Materials Project". United States. doi:https://doi.org/10.17188/1677083. https://www.osti.gov/servlets/purl/1677083. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677083,
title = {Materials Data on Li4V3CrO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4V3CrO8 is alpha Po-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.05 Å) and two longer (2.07 Å) V–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve equivalent OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent V3+, and one Cr3+ atom to form OLi3V2Cr octahedra that share corners with six equivalent OLi3V2Cr octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1677083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}