Materials Data on VH14SO11 by Materials Project

Abstract

V(H2O)6H2OSO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules, four water molecules, and four V(H2O)6 clusters. In two of the V(H2O)6 clusters, V2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.16–2.19 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In two of the V(H2O)6 clusters, V2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.16 Å) and two longer (2.23 Å) V–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms.