Materials Data on In2PO5 by Materials Project

Abstract

In2PO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of In–O bond distances ranging from 2.21–2.55 Å. In the second In+2.50+ site, In+2.50+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.23 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 49–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two In+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two In+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two In+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four In+2.50+ atoms to form edge-sharing OIn4 tetrahedra.