Materials Data on K2H17Ru2(SO6)4 by Materials Project

Abstract

K2Ru2H13(SO6)4(H2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one K2Ru2H13(SO6)4 framework. In the K2Ru2H13(SO6)4 framework, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. Ru+2.50+ is bonded to one H1+ and five O2- atoms to form distorted RuHO5 octahedra that share a cornercorner with one SO4 tetrahedra and an edgeedge with one RuHO5 octahedra. The Ru–H bond length is 1.56 Å. There are a spread of Ru–O bond distances ranging from 1.86–2.52 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ru+2.50+ atom. 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.54 Å) H–O bond length. 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. In the seventh H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.55 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RuHO5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one H1+, and one O2- atom. The O–O bond length is 1.35 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+2.50+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ru+2.50+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+2.50+ and one S6+ atom.