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Title: Materials Data on Li4Cr5SbO12 by Materials Project

Abstract

Li4Cr5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with three equivalent CrO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.08 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and onemore » Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with three OLi2Cr3 square pyramids, corners with five equivalent OLiCr2Sb trigonal pyramids, and edges with two equivalent OLiCr2Sb trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five OLi2Cr3 square pyramids, corners with two equivalent OLiCr2Sb trigonal pyramids, and edges with seven OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five OLi2Cr3 square pyramids, corners with two equivalent OLiCr2Sb trigonal pyramids, and edges with seven OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-775869
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; Li4Cr5SbO12; Cr-Li-O-Sb
OSTI Identifier:
1303773
DOI:
10.17188/1303773

Citation Formats

The Materials Project. Materials Data on Li4Cr5SbO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303773.
The Materials Project. Materials Data on Li4Cr5SbO12 by Materials Project. United States. doi:10.17188/1303773.
The Materials Project. 2020. "Materials Data on Li4Cr5SbO12 by Materials Project". United States. doi:10.17188/1303773. https://www.osti.gov/servlets/purl/1303773. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1303773,
title = {Materials Data on Li4Cr5SbO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Cr5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with three equivalent CrO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.08 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with three OLi2Cr3 square pyramids, corners with five equivalent OLiCr2Sb trigonal pyramids, and edges with two equivalent OLiCr2Sb trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five OLi2Cr3 square pyramids, corners with two equivalent OLiCr2Sb trigonal pyramids, and edges with seven OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five OLi2Cr3 square pyramids, corners with two equivalent OLiCr2Sb trigonal pyramids, and edges with seven OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Sb5+ atom.},
doi = {10.17188/1303773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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