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Title: Materials Data on LiCr2O4 by Materials Project

Abstract

LiCr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.02 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinatemore » geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-770684
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; LiCr2O4; Cr-Li-O
OSTI Identifier:
1300011
DOI:
10.17188/1300011

Citation Formats

The Materials Project. Materials Data on LiCr2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300011.
The Materials Project. Materials Data on LiCr2O4 by Materials Project. United States. doi:10.17188/1300011.
The Materials Project. 2020. "Materials Data on LiCr2O4 by Materials Project". United States. doi:10.17188/1300011. https://www.osti.gov/servlets/purl/1300011. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1300011,
title = {Materials Data on LiCr2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.02 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms.},
doi = {10.17188/1300011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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