Materials Data on CrO3 by Materials Project

Dataset · Thu Jul 23 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318104· OSTI ID:1318104

The Materials Project

CrO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CrO3 sheets oriented in the (0, 0, 1) direction. Cr6+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. There is two shorter (1.71 Å) and three longer (1.98 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr6+ 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: 1318104
• Report Number(s): mvc-11097
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CrO3
Cr-O