Materials Data on MgU2(PO11)2 by Materials Project

Abstract

MgO6(UPO6)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; two MgO6 clusters; and two UPO6 sheets oriented in the (0, 1, 0) direction. In each MgO6 cluster, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.46 Å) Mg–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. 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 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. In each UPO6 sheet, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.27 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom.