U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-504567
- 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; Mn3(CuO4)2; Cu-Mn-O
- OSTI Identifier:
- 1261774
- DOI:
- https://doi.org/10.17188/1261774
Citation Formats
The Materials Project. Materials Data on Mn3(CuO4)2 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1261774.
The Materials Project. Materials Data on Mn3(CuO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1261774
The Materials Project. 2017.
"Materials Data on Mn3(CuO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1261774. https://www.osti.gov/servlets/purl/1261774. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1261774,
title = {Materials Data on Mn3(CuO4)2 by Materials Project},
author = {The Materials Project},
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 = {2017},
month = {7}
}