Materials Data on CrO2 by Materials Project

Dataset · Fri Jun 05 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1722122· OSTI ID:1722122

The Materials Project

CrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Cr4+ atoms.

• 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: 1722122
• Report Number(s): mp-1181747
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CrO2
Cr-O