Materials Data on Ba2(InP)5 by Materials Project

Abstract

Ba2(InP)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven P3- atoms to form distorted BaP7 pentagonal bipyramids that share a cornercorner with one InP4 tetrahedra, edges with two equivalent BaP7 pentagonal bipyramids, edges with two equivalent InP4 tetrahedra, and faces with two equivalent BaP7 pentagonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.27–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.30–3.56 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) In–P bond lengths. In the second In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) In–P bond lengths. In the third In+2.20+ site, In+2.20+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one BaP7 pentagonal bipyramid, corners with two equivalent InP4 tetrahedra, and edges with two equivalent BaP7 pentagonal bipyramids. There are a spread of In–P bond distances ranging from 2.63–2.66 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) In–P bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.62 Å) and one longer (2.69 Å) In–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form a mixture of edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–68°. In the second P3- site, P3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. In the third P3- site, P3- is bonded to two equivalent Ba2+ and four In+2.20+ atoms to form a mixture of edge and corner-sharing PBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the fourth P3- site, P3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of distorted edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. In the fifth P3- site, P3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form PBa3In3 octahedra that share corners with six PBa3In3 octahedra and edges with nine PBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–55°.