Materials Data on CaCr4O8 by Materials Project
CaCr4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.95 Å) and four longer (1.98 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr+3.50+ 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:
- 1318075
- Report Number(s):
- mvc-10962
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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