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

Title: Materials Data on Li2Cr3FeO8 by Materials Project

Abstract

Li2Cr3FeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.99 Å) and one longer (2.07 Å) Li–O bond lengths. Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.96 Å) and four longer (1.99 Å) Cr–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Fe–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr+3.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Fe trigonal pyramids, and edges with three equivalent OLiCr2Fe trigonal pyramids. In the second O2- site, O2-more » is bonded to one Li1+, two equivalent Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Fe trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2Fe trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-774415
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; Li2Cr3FeO8; Cr-Fe-Li-O
OSTI Identifier:
1302574
DOI:
10.17188/1302574

Citation Formats

The Materials Project. Materials Data on Li2Cr3FeO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302574.
The Materials Project. Materials Data on Li2Cr3FeO8 by Materials Project. United States. doi:10.17188/1302574.
The Materials Project. 2020. "Materials Data on Li2Cr3FeO8 by Materials Project". United States. doi:10.17188/1302574. https://www.osti.gov/servlets/purl/1302574. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1302574,
title = {Materials Data on Li2Cr3FeO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr3FeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.99 Å) and one longer (2.07 Å) Li–O bond lengths. Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.96 Å) and four longer (1.99 Å) Cr–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Fe–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr+3.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Fe trigonal pyramids, and edges with three equivalent OLiCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Fe trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2Fe trigonal pyramids.},
doi = {10.17188/1302574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

Dataset:

Save / Share: