Materials Data on UAs2H6O11 by Materials Project

Abstract

UAs2H6O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and two equivalent H1+ atoms.