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Title: Materials Data on Li2Cr3(NiO6)2 by Materials Project

Abstract

Li2Cr3(NiO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four CrO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–38°. There is two shorter (1.64 Å) and two longer (1.68 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Cr–O bond distances ranging from 1.63–1.68 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 2.01–2.10more » Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Ni2+ atom.« less

Publication Date:
Other Number(s):
mp-780190
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; Li2Cr3(NiO6)2; Cr-Li-Ni-O
OSTI Identifier:
1306894
DOI:
10.17188/1306894

Citation Formats

The Materials Project. Materials Data on Li2Cr3(NiO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306894.
The Materials Project. Materials Data on Li2Cr3(NiO6)2 by Materials Project. United States. doi:10.17188/1306894.
The Materials Project. 2020. "Materials Data on Li2Cr3(NiO6)2 by Materials Project". United States. doi:10.17188/1306894. https://www.osti.gov/servlets/purl/1306894. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1306894,
title = {Materials Data on Li2Cr3(NiO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr3(NiO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four CrO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–38°. There is two shorter (1.64 Å) and two longer (1.68 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Cr–O bond distances ranging from 1.63–1.68 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Ni2+ atom.},
doi = {10.17188/1306894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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