Materials Data on BaHgRuO5 by Materials Project

Abstract

BaHgRuO5 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent RuO5 trigonal bipyramids and faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.86 Å) and six longer (3.29 Å) Ba–O bond lengths. Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share edges with two equivalent BaO12 cuboctahedra. There are a spread of Ru–O bond distances ranging from 1.79–2.05 Å. Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, one Ru6+, and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OBa2HgRu tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ru6+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, one Ru6+, and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OBa2HgRu tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ru6+ atom.