Materials Data on Sr2GdRuO6 by Materials Project

Abstract

Sr2GdRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.63 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are four shorter (2.26 Å) and two longer (2.27 Å) Gd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. 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 5-coordinate geometry to one Sr2+, one Gd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Gd3+, and one Ru5+ atom.