Materials Data on U4Cu3(SO17)2 by Materials Project
(U2CuSO13)2CuO4(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, one CuO4 cluster, and one U2CuSO13 framework. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. In the U2CuSO13 framework, there are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.59 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Cu atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cu atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one U and one S atom.