Materials Data on Cr3(CuO6)2 by Materials Project
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.
- 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:
- 1295057
- Report Number(s):
- mp-764630
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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