Materials Data on H2Os3C8(SO4)2 by Materials Project

Abstract

Os3C8H2(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Os3C8H2(SO4)2 clusters. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to two equivalent C3+, two equivalent H1+, and two equivalent S2- atoms to form distorted face-sharing OsH2C2S2 octahedra. Both Os–C bond lengths are 1.89 Å. Both Os–H bond lengths are 1.76 Å. Both Os–S bond lengths are 2.46 Å. In the second Os2- site, Os2- is bonded to three C3+, one H1+, and two equivalent S2- atoms to form distorted OsHC3S2 octahedra that share an edgeedge with one OsHC3S2 octahedra and a faceface with one OsH2C2S2 octahedra. There are a spread of Os–C bond distances ranging from 1.88–1.93 Å. The Os–H bond length is 2.01 Å. Both Os–S bond lengths are 2.44 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in an L-shaped geometry to two Os2- atoms. S2- is bonded in a 3-coordinate geometry to three Os2- atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.