Materials Data on Ba3(InP2)2 by Materials Project

Abstract

Ba3(InP2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form BaP6 octahedra that share corners with ten equivalent BaP6 octahedra, corners with four equivalent InP4 tetrahedra, edges with two equivalent BaP6 octahedra, edges with four equivalent InP4 tetrahedra, and faces with two equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Ba–P bond distances ranging from 3.19–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with seven BaP6 octahedra, corners with six equivalent InP4 tetrahedra, edges with six equivalent BaP6 octahedra, edges with three equivalent InP4 tetrahedra, and a faceface with one BaP6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Ba–P bond distances ranging from 3.18–3.75 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with eight BaP6 octahedra, corners with two equivalent InP4 tetrahedra, edges with five BaP6 octahedra, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–85°. There are a spread of In–P bond distances ranging from 2.60–2.67 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PBa4In2 pentagonal pyramids. In the second P3- site, P3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent In3+ atoms.