U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaGa2Cu3(RuO6)2 by Materials Project
Abstract
CaCu3Ga2(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 RuO6 octahedra and faces with four equivalent GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.64 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. 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 1.92 Å. In the second 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. In the third 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. Ga3+ is bonded to six O2- atoms to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227781
- 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; CaGa2Cu3(RuO6)2; Ca-Cu-Ga-O-Ru
- OSTI Identifier:
- 1675916
- DOI:
- https://doi.org/10.17188/1675916
Citation Formats
The Materials Project. Materials Data on CaGa2Cu3(RuO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1675916.
The Materials Project. Materials Data on CaGa2Cu3(RuO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1675916
The Materials Project. 2020.
"Materials Data on CaGa2Cu3(RuO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1675916. https://www.osti.gov/servlets/purl/1675916. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1675916,
title = {Materials Data on CaGa2Cu3(RuO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCu3Ga2(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 RuO6 octahedra and faces with four equivalent GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.64 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. 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 1.92 Å. In the second 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. In the third 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. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ru5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ru5+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ru5+, one Cu2+, and one Ga3+ atom.},
doi = {10.17188/1675916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}