Materials Data on MgUS2O21 by Materials Project

Abstract

MgO10US2O11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four MgO10 clusters and two US2O11 sheets oriented in the (0, 0, 1) direction. In each MgO10 cluster, Mg is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two O atoms. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each US2O11 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.42 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six 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 single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a 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 single-bond geometry to one S atom.