Materials Data on Ba2In2(PO4)3 by Materials Project

Abstract

Ba2In2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (2.78 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to fifteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.99–3.39 Å. There are two inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) In–O bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.38 Å) and three longer (2.42 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one In+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one In+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one In+2.50+, and one P5+ atom.