Materials Data on KMoPO7 by Materials Project

Abstract

KMoPO7 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 2.79–3.18 Å. Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mo atom. In the fifth O site, O is bonded in a distorted water-like geometry to one K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one P atom.