skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2V3Cr2O12 by Materials Project

Abstract

Li2V3Cr2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in amore » distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr+3.50+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778232
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; Li2V3Cr2O12; Cr-Li-O-V
OSTI Identifier:
1305478
DOI:
10.17188/1305478

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2V3Cr2O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305478.
Persson, Kristin, & Project, Materials. Materials Data on Li2V3Cr2O12 by Materials Project. United States. doi:10.17188/1305478.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2V3Cr2O12 by Materials Project". United States. doi:10.17188/1305478. https://www.osti.gov/servlets/purl/1305478. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305478,
title = {Materials Data on Li2V3Cr2O12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2V3Cr2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr+3.50+ atom.},
doi = {10.17188/1305478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: