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Title: Materials Data on Mn2CuO4 by Materials Project

Abstract

CuMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CuO6 octahedra. There are two shorter (1.96 Å) and four longer (2.05 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In themore » second O2- site, O2- is bonded to two Mn3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Cu2 trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-34563
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; Mn2CuO4; Cu-Mn-O
OSTI Identifier:
1261651
DOI:
10.17188/1261651

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn2CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261651.
Persson, Kristin, & Project, Materials. Materials Data on Mn2CuO4 by Materials Project. United States. doi:10.17188/1261651.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn2CuO4 by Materials Project". United States. doi:10.17188/1261651. https://www.osti.gov/servlets/purl/1261651. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1261651,
title = {Materials Data on Mn2CuO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CuO6 octahedra. There are two shorter (1.96 Å) and four longer (2.05 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to two Mn3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Cu2 trigonal pyramids.},
doi = {10.17188/1261651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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