Materials Data on Ca3InP3 by Materials Project

Abstract

Ca3InP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with four equivalent CaP5 square pyramids, corners with three equivalent InP4 tetrahedra, corners with three equivalent CaP5 trigonal bipyramids, edges with four equivalent CaP6 octahedra, edges with three equivalent InP4 tetrahedra, edges with three equivalent CaP5 trigonal bipyramids, and a faceface with one CaP5 square pyramid. There are a spread of Ca–P bond distances ranging from 2.94–3.35 Å. In the second Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 trigonal bipyramids that share corners with three equivalent CaP6 octahedra, corners with six equivalent CaP5 square pyramids, corners with two equivalent InP4 tetrahedra, edges with three equivalent CaP6 octahedra, edges with two equivalent CaP5 square pyramids, edges with two equivalent InP4 tetrahedra, and edges with two equivalent CaP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Ca–P bond distances ranging from 2.84–3.03 Å. In the third Ca2+ site, Ca2+ is bonded to five P3- atoms to form CaP5 square pyramids that share corners with four equivalent CaP6 octahedra, corners with five equivalent InP4 tetrahedra, corners with six equivalent CaP5 trigonal bipyramids, edges with four equivalent CaP5 square pyramids, edges with two equivalent CaP5 trigonal bipyramids, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ca–P bond distances ranging from 2.93–3.04 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent CaP6 octahedra, corners with five equivalent CaP5 square pyramids, corners with two equivalent InP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with three equivalent CaP6 octahedra, and edges with two equivalent CaP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of In–P bond distances ranging from 2.59–2.64 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ca2+ and two equivalent In3+ atoms to form distorted PCa4In2 octahedra that share corners with seven PCa6In pentagonal bipyramids, edges with four equivalent PCa4In2 octahedra, and edges with five PCa6In pentagonal bipyramids. In the second P3- site, P3- is bonded to six Ca2+ and one In3+ atom to form distorted PCa6In pentagonal bipyramids that share corners with four equivalent PCa4In2 octahedra, corners with four equivalent PCa6In pentagonal bipyramids, edges with three equivalent PCa4In2 octahedra, edges with three equivalent PCa6In pentagonal bipyramids, and faces with three PCa6In pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–79°. In the third P3- site, P3- is bonded to six Ca2+ and one In3+ atom to form distorted PCa6In pentagonal bipyramids that share corners with three equivalent PCa4In2 octahedra, corners with four equivalent PCa6In pentagonal bipyramids, edges with two equivalent PCa4In2 octahedra, edges with seven PCa6In pentagonal bipyramids, and a faceface with one PCa6In pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–63°.