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Title: Materials Data on Mn2CuO4 by Materials Project

Abstract

CuMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m 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 three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.02 Å) and three longer (2.04 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 three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.00 Å) and two longer (2.08 Å) Mn–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.96 Å) and three longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded tomore » six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent MnO6 octahedra. All Cu–O bond lengths are 2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-36921
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:
1207268
DOI:
https://doi.org/10.17188/1207268

Citation Formats

The Materials Project. Materials Data on Mn2CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207268.
The Materials Project. Materials Data on Mn2CuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1207268
The Materials Project. 2020. "Materials Data on Mn2CuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1207268. https://www.osti.gov/servlets/purl/1207268. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1207268,
title = {Materials Data on Mn2CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m 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 three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.02 Å) and three longer (2.04 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 three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.00 Å) and two longer (2.08 Å) Mn–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.96 Å) and three longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent MnO6 octahedra. All Cu–O bond lengths are 2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.},
doi = {10.17188/1207268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}