Materials Data on Ca2Cr3O8 by Materials Project
Ca2Cr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven CrO6 octahedra, edges with three CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.92 Å) and two longer (1.98 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 four equivalent CaO6 pentagonal pyramids, edges with four CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Cr4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Cr2 trigonal pyramids.
- 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:
- 1320623
- Report Number(s):
- mvc-3578
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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