Materials Data on UH12W3C2S2(N3O5)2 by Materials Project

Abstract

UW3(SO5)2(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight guanidinium molecules and two UW3(SO5)2 sheets oriented in the (0, 0, 1) direction. In each UW3(SO5)2 sheet, U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.54 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a linear geometry to two equivalent O2- atoms. Both W–O bond lengths are 2.23 Å. In the second W6+ site, W6+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.22 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one S2- atom.