Materials Data on MgUS2O21 by Materials Project

Abstract

MgUS2O21 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two MgUS2O21 ribbons oriented in the (-1, 0, 1) direction. Mg is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Mg–O bond lengths. U is bonded in a 5-coordinate geometry to five O atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eleven 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 O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.93 Å. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S and one O atom.