Materials Data on Ba(RuO2)6 by Materials Project

Abstract

BaRu6O12 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.11 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (3.11 Å) Ba–O bond lengths. There are three inequivalent Ru+3.67+ sites. In the first Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.94–2.07 Å. In the second Ru+3.67+ site, Ru+3.67+ 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 51–53°. There are a spread of Ru–O bond distances ranging from 1.95–2.10 Å. In the third Ru+3.67+ site, Ru+3.67+ 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 51–53°. There are a spread of Ru–O bond distances ranging from 1.97–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the third O2- site, O2- is bonded to one Ba2+ and three Ru+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Ru+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Ru+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids.