Materials Data on InPO6 by Materials Project

Abstract

InPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. In is bonded to six O atoms to form InO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.27 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one In atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one In atom.