Materials Data on Sr3InP3 by Materials Project

Abstract

Sr3InP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five P3- atoms to form distorted SrP5 square pyramids that share corners with five equivalent SrP6 octahedra, corners with two equivalent InP4 tetrahedra, corners with five equivalent SrP5 trigonal bipyramids, an edgeedge with one SrP6 octahedra, edges with four equivalent SrP5 square pyramids, edges with three equivalent InP4 tetrahedra, and an edgeedge with one SrP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sr–P bond distances ranging from 3.06–3.26 Å. In the second Sr2+ site, Sr2+ is bonded to five P3- atoms to form distorted SrP5 trigonal bipyramids that share corners with six equivalent SrP6 octahedra, corners with five equivalent SrP5 square pyramids, corners with two equivalent InP4 tetrahedra, an edgeedge with one SrP6 octahedra, an edgeedge with one SrP5 square pyramid, edges with two equivalent InP4 tetrahedra, edges with two equivalent SrP5 trigonal bipyramids, and a faceface with one SrP6 octahedra. The corner-sharing octahedra tilt angles range from 24–62°. There are a spread of Sr–P bond distances ranging from 3.04–3.18 Å. In the third Sr2+ site, Sr2+ is bonded to six P3- atoms to form distorted SrP6 octahedra that share corners with five equivalent SrP5 square pyramids, corners with three equivalent InP4 tetrahedra, corners with six equivalent SrP5 trigonal bipyramids, edges with four equivalent SrP6 octahedra, an edgeedge with one SrP5 square pyramid, edges with two equivalent InP4 tetrahedra, an edgeedge with one SrP5 trigonal bipyramid, and a faceface with one SrP5 trigonal bipyramid. There are a spread of Sr–P bond distances ranging from 3.08–3.52 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent SrP6 octahedra, corners with two equivalent SrP5 square pyramids, corners with two equivalent InP4 tetrahedra, corners with two equivalent SrP5 trigonal bipyramids, edges with two equivalent SrP6 octahedra, edges with three equivalent SrP5 square pyramids, and edges with two equivalent SrP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–44°. There are one shorter (2.62 Å) and three longer (2.66 Å) In–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six Sr2+ and one In3+ atom to form distorted PSr6In pentagonal bipyramids that share corners with six equivalent PSr5In octahedra, an edgeedge with one PSr5In octahedra, a faceface with one PSr5In octahedra, and faces with two equivalent PSr6In pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–89°. In the second P3- site, P3- is bonded to five Sr2+ and one In3+ atom to form distorted PSr5In octahedra that share corners with six equivalent PSr6In pentagonal bipyramids, edges with four equivalent PSr5In octahedra, an edgeedge with one PSr6In pentagonal bipyramid, and a faceface with one PSr6In pentagonal bipyramid. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent In3+ atoms.