U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr3(CuO6)2 by Materials Project
Abstract
Cr3(CuO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atomsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764630
- 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; Cr3(CuO6)2; Cr-Cu-O
- OSTI Identifier:
- 1295057
- DOI:
- https://doi.org/10.17188/1295057
Citation Formats
The Materials Project. Materials Data on Cr3(CuO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1295057.
The Materials Project. Materials Data on Cr3(CuO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1295057
The Materials Project. 2020.
"Materials Data on Cr3(CuO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1295057. https://www.osti.gov/servlets/purl/1295057. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1295057,
title = {Materials Data on Cr3(CuO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3(CuO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Cu3+ atom.},
doi = {10.17188/1295057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}