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Title: Materials Data on Li3MnCr2O6 by Materials Project

Abstract

Li3Cr2MnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.18 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tiltmore » angles range from 4–6°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.01 Å) and two longer (2.19 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Cr+3.50+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi3MnCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Cr+3.50+, and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-774249
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; Li3MnCr2O6; Cr-Li-Mn-O
OSTI Identifier:
1302439
DOI:
10.17188/1302439

Citation Formats

The Materials Project. Materials Data on Li3MnCr2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302439.
The Materials Project. Materials Data on Li3MnCr2O6 by Materials Project. United States. doi:10.17188/1302439.
The Materials Project. 2020. "Materials Data on Li3MnCr2O6 by Materials Project". United States. doi:10.17188/1302439. https://www.osti.gov/servlets/purl/1302439. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302439,
title = {Materials Data on Li3MnCr2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cr2MnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.18 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.01 Å) and two longer (2.19 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Cr+3.50+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi3MnCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Cr+3.50+, and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1302439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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