Materials Data on SrIn2(PO4)4 by Materials Project

Abstract

SrIn2(PO4)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.75 Å. 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 six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.19 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.21 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 three InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Sr, one In, and one P atom. 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 trigonal planar geometry to one Sr, one In, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Sr and one P atom.