Materials Data on UMo2H2O9 by Materials Project

Abstract

UMo2O9H2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of twenty-four dihydrogen molecules and six UMo2O9 sheets oriented in the (1, 0, 0) direction. In each UMo2O9 sheet, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.51 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.