Materials Data on CaMn2Cu3(RuO6)2 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1651727
- Report Number(s):
- mp-1227234
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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