Materials Data on Ca3(GaP2)2 by Materials Project
Ca3Ga2P4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form distorted CaP6 octahedra that share corners with seven CaP6 octahedra, corners with six equivalent GaP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent GaP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Ca–P bond distances ranging from 2.86–3.31 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with ten equivalent CaP6 octahedra, corners with four equivalent GaP4 tetrahedra, edges with two equivalent CaP6 octahedra, edges with four equivalent GaP4 tetrahedra, and faces with two equivalent CaP6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ca–P bond distances ranging from 2.83–3.04 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with eight CaP6 octahedra, corners with two equivalent GaP4 tetrahedra, edges with five CaP6 octahedra, and an edgeedge with one GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–82°. There are a spread of Ga–P bond distances ranging from 2.38–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Ca2+ and two equivalent Ga3+ atoms to form distorted PCa5Ga2 pentagonal bipyramids that share corners with two equivalent PCa5Ga2 pentagonal bipyramids, corners with four equivalent PCa4Ga2 pentagonal pyramids, edges with five equivalent PCa5Ga2 pentagonal bipyramids, edges with six equivalent PCa4Ga2 pentagonal pyramids, and a faceface with one PCa5Ga2 pentagonal bipyramid. In the second P3- site, P3- is bonded to four Ca2+ and two equivalent Ga3+ atoms to form distorted PCa4Ga2 pentagonal pyramids that share corners with four equivalent PCa5Ga2 pentagonal bipyramids, corners with two equivalent PCa4Ga2 pentagonal pyramids, edges with six equivalent PCa5Ga2 pentagonal bipyramids, and edges with four equivalent PCa4Ga2 pentagonal pyramids.
- 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:
- 1751661
- Report Number(s):
- mp-1189986
- Country of Publication:
- United States
- Language:
- English
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