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Title: Materials Data on LiCr2O4 by Materials Project

Abstract

LiCr2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. There are eight inequivalentmore » Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the sixth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the seventh Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eighth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-774032
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:
1302307
DOI:
10.17188/1302307

Citation Formats

The Materials Project. Materials Data on LiCr2O4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1302307.
The Materials Project. Materials Data on LiCr2O4 by Materials Project. United States. doi:10.17188/1302307.
The Materials Project. 2014. "Materials Data on LiCr2O4 by Materials Project". United States. doi:10.17188/1302307. https://www.osti.gov/servlets/purl/1302307. Pub date:Wed Feb 19 00:00:00 EST 2014
@article{osti_1302307,
title = {Materials Data on LiCr2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. There are eight inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the sixth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the seventh Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eighth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms.},
doi = {10.17188/1302307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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