Materials Data on Ca(CoO2)2 by Materials Project
CaCo2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are two shorter (2.33 Å) and four longer (2.40 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.40 Å) Ca–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.91–2.11 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six CoO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form OCaCo3 trigonal pyramids that share corners with four equivalent OCa2Co3 trigonal bipyramids, corners with three equivalent OCaCo3 trigonal pyramids, and edges with four equivalent OCa2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Ca2+ and three Co3+ atoms to form OCa2Co3 trigonal bipyramids that share corners with five equivalent OCa2Co3 trigonal bipyramids, corners with two equivalent OCaCo3 trigonal pyramids, edges with four equivalent OCa2Co3 trigonal bipyramids, and edges with two equivalent OCaCo3 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:
- 1318395
- Report Number(s):
- mvc-11997
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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