skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2CrO3 by Materials Project

Abstract

Li2CrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.08 Å) and four longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.08 Å) and two longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent CrO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bondmore » distances ranging from 2.09–2.21 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Cr–O bond distances ranging from 1.79–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of corner and edge-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Cr4+ atoms to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to five Li1+ and one Cr4+ atom to form a mixture of corner and edge-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–6°.« less

Publication Date:
Other Number(s):
mp-775130
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; Li2CrO3; Cr-Li-O
OSTI Identifier:
1302801
DOI:
https://doi.org/10.17188/1302801

Citation Formats

The Materials Project. Materials Data on Li2CrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302801.
The Materials Project. Materials Data on Li2CrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1302801
The Materials Project. 2020. "Materials Data on Li2CrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1302801. https://www.osti.gov/servlets/purl/1302801. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302801,
title = {Materials Data on Li2CrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.08 Å) and four longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.08 Å) and two longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent CrO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Cr–O bond distances ranging from 1.79–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of corner and edge-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Cr4+ atoms to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to five Li1+ and one Cr4+ atom to form a mixture of corner and edge-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},
doi = {10.17188/1302801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}