Materials Data on InPO6 by Materials Project

Abstract

(In2P2O11)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one In2P2O11 framework. In the In2P2O11 framework, there are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of In–O bond distances ranging from 2.08–2.28 Å. In the second In site, In is bonded to six O atoms to form distorted InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of In–O bond distances ranging from 2.10–2.69 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three In atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the third O site, O is bonded in a distorted 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 O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one In and one O atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one In and one P atom.