Materials Data on U2Cu(SO11)2 by Materials Project

Abstract

U2Cu(SO10)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one U2Cu(SO10)2 framework. In the U2Cu(SO10)2 framework, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 16°. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted linear geometry to one U and one Cu atom. In the third O site, O is bonded in a water-like geometry to two equivalent U atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in an L-shaped geometry to one Cu and one O atom. The O–O bond length is 1.34 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Cu and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a water-like geometry to two O atoms.