Materials Data on Ba2Ru7O18 by Materials Project

Abstract

Ba2Ru7O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. There are four inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.10 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+4.57+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru+4.57+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Ru+4.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms.