Materials Data on BaU2V2(HO3)4 by Materials Project

Abstract

BaU2V2(HO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four H1+ and four O2- atoms. There are two shorter (2.90 Å) and two longer (2.94 Å) Ba–H bond lengths. All Ba–O bond lengths are 2.66 Å. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.38 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U4+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U4+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one U4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one V5+ atom.