Materials Data on KUHSO7 by Materials Project

Abstract

KUHSO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 3.00 Å. There are a spread of K–O bond distances ranging from 2.75–3.24 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent U6+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one S6+ atom.