Materials Data on KVSO7 by Materials Project

Abstract

KVSO7 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 2.84–3.15 Å. 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 SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–O bond distances ranging from 1.64–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one V atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom.