U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrO2 by Materials Project
Abstract
CrO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is two shorter (1.70 Å) and two longer (1.80 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-11581
- 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; CrO2; Cr-O
- OSTI Identifier:
- 1318254
- DOI:
- https://doi.org/10.17188/1318254
Citation Formats
The Materials Project. Materials Data on CrO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318254.
The Materials Project. Materials Data on CrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1318254
The Materials Project. 2020.
"Materials Data on CrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1318254. https://www.osti.gov/servlets/purl/1318254. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318254,
title = {Materials Data on CrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is two shorter (1.70 Å) and two longer (1.80 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.},
doi = {10.17188/1318254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}