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Title: Materials Data on MnCrCoO4 by Materials Project

Abstract

MnCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Cr–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Mn–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr3+, one Mn2+, and one Co3+ atom to form distorted OMnCr2Co tetrahedra that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids,more » an edgeedge with one OMnCr2Co tetrahedra, and edges with two equivalent OMnCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cr3+, one Mn2+, and two equivalent Co3+ atoms to form distorted OMnCrCo2 trigonal pyramids that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, edges with two equivalent OMnCr2Co tetrahedra, and an edgeedge with one OMnCrCo2 trigonal pyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-1221841
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MnCrCoO4; Co-Cr-Mn-O
OSTI Identifier:
1732033
DOI:
https://doi.org/10.17188/1732033

Citation Formats

The Materials Project. Materials Data on MnCrCoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732033.
The Materials Project. Materials Data on MnCrCoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1732033
The Materials Project. 2020. "Materials Data on MnCrCoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1732033. https://www.osti.gov/servlets/purl/1732033. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732033,
title = {Materials Data on MnCrCoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {MnCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Cr–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Mn–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr3+, one Mn2+, and one Co3+ atom to form distorted OMnCr2Co tetrahedra that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, an edgeedge with one OMnCr2Co tetrahedra, and edges with two equivalent OMnCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cr3+, one Mn2+, and two equivalent Co3+ atoms to form distorted OMnCrCo2 trigonal pyramids that share corners with six equivalent OMnCr2Co tetrahedra, corners with six equivalent OMnCrCo2 trigonal pyramids, edges with two equivalent OMnCr2Co tetrahedra, and an edgeedge with one OMnCrCo2 trigonal pyramid.},
doi = {10.17188/1732033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}