Materials Data on Cr3(CuO6)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1295057· OSTI ID:1295057

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: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1295057
• Report Number(s): mp-764630
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Cu-O
Cr3(CuO6)2
crystal structure