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Title: Materials Data on CaMn2Cu3(RuO6)2 by Materials Project

Abstract

CaMn2Cu3(RuO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent MnO6 octahedra and faces with four equivalent RuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.66 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (1.99 Å) and four longer (2.07 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry tomore » four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn2+, one Ru6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Mn2+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ru6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, one Ru6+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227234
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; CaMn2Cu3(RuO6)2; Ca-Cu-Mn-O-Ru
OSTI Identifier:
1651727
DOI:
https://doi.org/10.17188/1651727

Citation Formats

The Materials Project. Materials Data on CaMn2Cu3(RuO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651727.
The Materials Project. Materials Data on CaMn2Cu3(RuO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651727
The Materials Project. 2020. "Materials Data on CaMn2Cu3(RuO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651727. https://www.osti.gov/servlets/purl/1651727. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1651727,
title = {Materials Data on CaMn2Cu3(RuO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMn2Cu3(RuO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent MnO6 octahedra and faces with four equivalent RuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.66 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (1.99 Å) and four longer (2.07 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn2+, one Ru6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Mn2+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ru6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, one Ru6+, and one Cu2+ atom.},
doi = {10.17188/1651727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}