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Title: Materials Data on Li7CrO6 by Materials Project

Abstract

Li7CrO6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There aremore » a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.76 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form distorted corner-sharing OLi4Cr trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the twelfth O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form distorted corner-sharing OLi4Cr trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-771074
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; Li7CrO6; Cr-Li-O
OSTI Identifier:
1300277
DOI:
10.17188/1300277

Citation Formats

The Materials Project. Materials Data on Li7CrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300277.
The Materials Project. Materials Data on Li7CrO6 by Materials Project. United States. doi:10.17188/1300277.
The Materials Project. 2020. "Materials Data on Li7CrO6 by Materials Project". United States. doi:10.17188/1300277. https://www.osti.gov/servlets/purl/1300277. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1300277,
title = {Materials Data on Li7CrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7CrO6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.76 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form distorted corner-sharing OLi4Cr trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the twelfth O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form distorted corner-sharing OLi4Cr trigonal bipyramids.},
doi = {10.17188/1300277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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