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Title: Materials Data on LiCr3O9 by Materials Project

Abstract

LiCr3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. There are nine inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twomore » LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the fourth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the fifth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the sixth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the seventh Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. In the eighth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the ninth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom.« less

Publication Date:
Other Number(s):
mp-770652
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; LiCr3O9; Cr-Li-O
OSTI Identifier:
1299961
DOI:
https://doi.org/10.17188/1299961

Citation Formats

The Materials Project. Materials Data on LiCr3O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299961.
The Materials Project. Materials Data on LiCr3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1299961
The Materials Project. 2020. "Materials Data on LiCr3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1299961. https://www.osti.gov/servlets/purl/1299961. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299961,
title = {Materials Data on LiCr3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. There are nine inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the fourth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the fifth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the sixth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the seventh Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. In the eighth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the ninth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom.},
doi = {10.17188/1299961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}