Materials Data on Na4H20RuS4(NO9)2 by Materials Project

Abstract

Na4RuH14(S2O9)2(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Na4RuH14(S2O9)2 framework. In the Na4RuH14(S2O9)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.57 Å. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. Ru4+ is bonded in a square co-planar geometry to four S atoms. There are two shorter (2.34 Å) and two longer (2.38 Å) Ru–S bond lengths. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the second 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 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted trigonal non-coplanar geometry to one Ru4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.55 Å. In the second S site, S is bonded in a distorted trigonal non-coplanar geometry to one Ru4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one S atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one H1+, and one S atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.