Materials Data on P3H18RuC6(SO)6 by Materials Project

Abstract

RuC6P3H18(SO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four RuC6P3H18(SO)6 clusters. Ru5+ is bonded to six S2- atoms to form RuS6 octahedra that share edges with three PS2O2 tetrahedra. There are a spread of Ru–S bond distances ranging from 2.38–2.50 Å. There are three inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the second C+2.33- site, C+2.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the third C+2.33- site, C+2.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one RuS6 octahedra. There are one shorter (2.00 Å) and one longer (2.02 Å) P–S bond lengths. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent S2- and two equivalent O2- atoms to form distorted PS2O2 tetrahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one RuS6 octahedra. Both P–S bond lengths are 2.02 Å. Both P–O bond lengths are 1.61 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ru5+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ru5+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Ru5+ and one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.33- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.33- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.33- and one P5+ atom.