Materials Data on Sr8RuRh3O16 by Materials Project

Abstract

Sr8RuRh3O16 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are three shorter (2.48 Å) and four longer (2.77 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (1.96 Å) and two longer (2.06 Å) Ru–O bond lengths. There are two inequivalent Rh+3.67+ sites. In the first Rh+3.67+ site, Rh+3.67+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.02 Å) and two longer (2.11 Å) Rh–O bond lengths. In the second Rh+3.67+ site, Rh+3.67+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.00 Å) and two longer (2.10 Å) Rh–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Rh+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ru5+, and one Rh+3.67+ atom. In the third O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form OSr5Ru octahedra that share corners with five equivalent OSr5Ru octahedra and edges with eight OSr5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Rh+3.67+ atom to form OSr5Rh octahedra that share corners with five equivalent OSr5Rh octahedra and edges with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Rh+3.67+ atom to form OSr5Rh octahedra that share corners with five equivalent OSr5Rh octahedra and edges with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–8°.