Materials Data on Ca2Co12P7 by Materials Project
Ca2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent P3- atoms to form distorted CaP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent CaP6 pentagonal pyramids. All Ca–P bond lengths are 2.83 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent P3- atoms to form distorted CaP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent CaP6 pentagonal pyramids. All Ca–P bond lengths are 2.86 Å. There are four inequivalent Co+1.42+ sites. In the first Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent CaP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three CaP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are three shorter (2.26 Å) and one longer (2.33 Å) Co–P bond lengths. In the second Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four CaP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one CaP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.22–2.56 Å. In the third Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four CaP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one CaP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.27 Å. In the fourth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent CaP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three CaP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are two shorter (2.26 Å) and two longer (2.28 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ca2+ and seven Co+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ca2+ and seven Co+1.42+ 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:
- 1187463
- Report Number(s):
- mp-10923
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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