Materials Data on KV2PO11 by Materials Project

Abstract

KV2PO11 crystallizes in the orthorhombic P2_12_12_1 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 2.72–3.30 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of V–O bond distances ranging from 1.64–2.21 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of V–O bond distances ranging from 1.68–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one V, and one O atom. The O–O bond length is 1.62 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two V atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one V atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and two V atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent V atoms.