Materials Data on VH10S2(NO4)2 by Materials Project

Abstract

VH6S2(NO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two VH6S2(NO3)2 clusters. In each VH6S2(NO3)2 cluster, V4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) V–O bond lengths. N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N3+ and two O2- atoms. There is one shorter (1.55 Å) and one longer (1.81 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom.