Materials Data on Sr2GdCu2RuO8 by Materials Project

Abstract

RuSr2GdCu2O8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.90 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ru–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.23 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu2+ atoms.