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Title: Materials Data on Li2CrAsCO7 by Materials Project

Abstract

Li2CrCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.76 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Cr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr3+,more » and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one Cr3+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-773176
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; Li2CrAsCO7; As-C-Cr-Li-O
OSTI Identifier:
1301633
DOI:
10.17188/1301633

Citation Formats

The Materials Project. Materials Data on Li2CrAsCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301633.
The Materials Project. Materials Data on Li2CrAsCO7 by Materials Project. United States. doi:10.17188/1301633.
The Materials Project. 2020. "Materials Data on Li2CrAsCO7 by Materials Project". United States. doi:10.17188/1301633. https://www.osti.gov/servlets/purl/1301633. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1301633,
title = {Materials Data on Li2CrAsCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CrCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.76 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Cr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one Cr3+, and one As5+ atom.},
doi = {10.17188/1301633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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