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Title: Materials Data on Mn3Cu3O8 by Materials Project

Abstract

Mn3Cu3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.04 Å) Mn–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ 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 58–60°. There is one shorter (1.98 Å) and three longer (2.00 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Cu–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Cu+1.67+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distortedmore » rectangular see-saw-like geometry to two equivalent Mn+3.67+ and two Cu+1.67+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33737
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; Mn3Cu3O8; Cu-Mn-O
OSTI Identifier:
1206651
DOI:
10.17188/1206651

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn3Cu3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206651.
Persson, Kristin, & Project, Materials. Materials Data on Mn3Cu3O8 by Materials Project. United States. doi:10.17188/1206651.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn3Cu3O8 by Materials Project". United States. doi:10.17188/1206651. https://www.osti.gov/servlets/purl/1206651. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1206651,
title = {Materials Data on Mn3Cu3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn3Cu3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.04 Å) Mn–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ 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 58–60°. There is one shorter (1.98 Å) and three longer (2.00 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Cu–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Cu+1.67+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn+3.67+ and two Cu+1.67+ atoms.},
doi = {10.17188/1206651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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