skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mn3(CuO4)2 by Materials Project

Abstract

Cu2Mn3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CuO5 trigonal bipyramids, edges with four equivalent MnO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.90 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO5 trigonal bipyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with eight MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are three shorter (2.01 Å) and two longer (2.08 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the second O2- site, O2- is bondedmore » in a distorted trigonal planar geometry to two equivalent Mn4+ and one Cu2+ atom. In the third O2- site, O2- is bonded to two Mn4+ 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-504567
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; Mn3(CuO4)2; Cu-Mn-O
OSTI Identifier:
1261774
DOI:
10.17188/1261774

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn3(CuO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261774.
Persson, Kristin, & Project, Materials. Materials Data on Mn3(CuO4)2 by Materials Project. United States. doi:10.17188/1261774.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn3(CuO4)2 by Materials Project". United States. doi:10.17188/1261774. https://www.osti.gov/servlets/purl/1261774. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1261774,
title = {Materials Data on Mn3(CuO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2Mn3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CuO5 trigonal bipyramids, edges with four equivalent MnO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.90 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO5 trigonal bipyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with eight MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are three shorter (2.01 Å) and two longer (2.08 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Cu2+ atom. In the third O2- site, O2- is bonded to two Mn4+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Cu2 trigonal pyramids.},
doi = {10.17188/1261774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: