Materials Data on In2B(PO4)3 by Materials Project

Abstract

In2BP3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one InO6 octahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) In–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom.