Materials Data on Ba2HRu3O10 by Materials Project

Abstract

Ba2Ru3HO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 3.09 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.96 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ru–O bond distances ranging from 1.82–2.05 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ru–O bond distances ranging from 1.93–2.06 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ru5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ba2+ and two Ru5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ru5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru5+ atoms.