Materials Data on Ba2NdRuO6 by Materials Project

Abstract

Ba2NdRuO6 crystallizes in the monoclinic C2/m 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 2.80–3.31 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. All Nd–O bond lengths are 2.33 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. All Ru–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Ru5+ atom.