Materials Data on KIn(PO4)2 by Materials Project

Abstract

KIn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. 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 2.16–2.21 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 equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one In, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.