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

Title: Materials Data on LiCr2O5 by Materials Project

Abstract

LiCr2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–O bond distances ranging from 1.62–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr+4.50+ atom. In the second O2- site, O2- is bonded in a trigonalmore » planar geometry to one Li1+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+4.50+ atoms.« less

Publication Date:
Other Number(s):
mp-770687
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; LiCr2O5; Cr-Li-O
OSTI Identifier:
1300014
DOI:
10.17188/1300014

Citation Formats

The Materials Project. Materials Data on LiCr2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300014.
The Materials Project. Materials Data on LiCr2O5 by Materials Project. United States. doi:10.17188/1300014.
The Materials Project. 2020. "Materials Data on LiCr2O5 by Materials Project". United States. doi:10.17188/1300014. https://www.osti.gov/servlets/purl/1300014. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1300014,
title = {Materials Data on LiCr2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–O bond distances ranging from 1.62–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr+4.50+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+4.50+ atoms.},
doi = {10.17188/1300014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

Dataset:

Save / Share: