Materials Data on Ca5Ni9P7 by Materials Project
Ca5Ni9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three 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 NiP4 tetrahedra, corners with six equivalent CaP5 trigonal bipyramids, edges with twelve NiP4 tetrahedra, and faces with two equivalent CaP6 pentagonal pyramids. All Ca–P bond lengths are 2.87 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 NiP4 tetrahedra, corners with six equivalent CaP5 trigonal bipyramids, edges with nine NiP4 tetrahedra, edges with three equivalent CaP5 trigonal bipyramids, and faces with two equivalent CaP6 pentagonal pyramids. All Ca–P bond lengths are 3.02 Å. In the third Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 trigonal bipyramids that share corners with four CaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, corners with four equivalent CaP5 trigonal bipyramids, an edgeedge with one CaP6 pentagonal pyramid, edges with seven NiP4 tetrahedra, and edges with four equivalent CaP5 trigonal bipyramids. There are a spread of Ca–P bond distances ranging from 2.71–2.76 Å. There are three inequivalent Ni+1.22+ sites. In the first Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent CaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, corners with four equivalent CaP5 trigonal bipyramids, edges with three CaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and an edgeedge with one CaP5 trigonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.23–2.35 Å. In the second Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent CaP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with three CaP6 pentagonal pyramids, edges with three NiP4 tetrahedra, and edges with two equivalent CaP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.17–2.71 Å. In the third Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four CaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, an edgeedge with one CaP6 pentagonal pyramid, edges with three NiP4 tetrahedra, and edges with four equivalent CaP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.32–2.54 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three Ca2+ and six Ni+1.22+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Ca2+ and five Ni+1.22+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Ca2+ and three equivalent Ni+1.22+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1704440
- Report Number(s):
- mp-1214124
- Country of Publication:
- United States
- Language:
- English
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