Materials Data on InPO4 by Materials Project

Abstract

InPO4 crystallizes in the orthorhombic Cmcm 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 edges with two equivalent InO6 octahedra. There are two shorter (2.10 Å) and four longer (2.25 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom.