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Title: Materials Data on LiCr2CoO6 by Materials Project

Abstract

LiCr2CoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.09–2.29 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 a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Cr–O bond distances rangingmore » from 2.00–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLiCrCo2 trigonal pyramids that share corners with three equivalent OLi2Cr3 square pyramids, corners with two equivalent OLiCrCo2 trigonal pyramids, and edges with two equivalent OLi2Cr2Co square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2Cr2Co square pyramids, corners with three equivalent OLiCrCo2 trigonal pyramids, and edges with four OLi2Cr2Co square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with four equivalent OLi2Cr3 square pyramids, edges with four OLi2Cr2Co square pyramids, and edges with two equivalent OLiCrCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763359
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiCr2CoO6; Co-Cr-Li-O
OSTI Identifier:
1293442
DOI:
https://doi.org/10.17188/1293442

Citation Formats

The Materials Project. Materials Data on LiCr2CoO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293442.
The Materials Project. Materials Data on LiCr2CoO6 by Materials Project. United States. doi:https://doi.org/10.17188/1293442
The Materials Project. 2020. "Materials Data on LiCr2CoO6 by Materials Project". United States. doi:https://doi.org/10.17188/1293442. https://www.osti.gov/servlets/purl/1293442. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1293442,
title = {Materials Data on LiCr2CoO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr2CoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.09–2.29 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 a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLiCrCo2 trigonal pyramids that share corners with three equivalent OLi2Cr3 square pyramids, corners with two equivalent OLiCrCo2 trigonal pyramids, and edges with two equivalent OLi2Cr2Co square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2Cr2Co square pyramids, corners with three equivalent OLiCrCo2 trigonal pyramids, and edges with four OLi2Cr2Co square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with four equivalent OLi2Cr3 square pyramids, edges with four OLi2Cr2Co square pyramids, and edges with two equivalent OLiCrCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms.},
doi = {10.17188/1293442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}