Materials Data on CrO2 by Materials Project
CrO2 crystallizes in the trigonal R3m 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 56–59°. There is three shorter (1.82 Å) and one longer (1.88 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 three equivalent CrO4 tetrahedra and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two 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:
- 1319260
- Report Number(s):
- mvc-14589
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CrO2 by Materials Project
Materials Data on CrO2 by Materials Project