Materials Data on K5U4VS4O33 by Materials Project

Abstract

K5U4VS4O33 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.84–3.29 Å. In the second K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with four equivalent UO7 pentagonal bipyramids and edges with four equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.18–3.45 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with three equivalent SO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. There are a spread of U–O bond distances ranging from 1.82–2.48 Å. V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.63 Å) and four longer (1.89 Å) V–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one KO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one U atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom. In the third O site, O is bonded in a single-bond geometry to two K atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, two equivalent U, and one V atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom.