Materials Data on UH12C2S2N6O13 by Materials Project

Abstract

US2O11(CN3H6)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight guanidinium molecules; eight water molecules; and two US2O11 sheets oriented in the (0, 0, 1) direction. In each US2O11 sheet, U6+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. S2- is bonded to four O2- 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 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.