Materials Data on KUSeO8 by Materials Project

Abstract

KUSeO8 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 2.68–3.33 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.38 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one U, and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom.