Materials Data on Ca2Co3O8 by Materials Project
Ca2Co3O8 is Pyrite-derived structured and 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 CoO6 octahedra, edges with three CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.86–1.98 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 Co4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co4+ atoms to form a mixture of distorted edge and corner-sharing OCaCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Co2 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:
- 1319600
- Report Number(s):
- mvc-15986
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ca(CoO2)2 by Materials Project
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