Materials Data on Sr4Ru3O10 by Materials Project

Abstract

Sr4Ru3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ru–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with five OSr4Ru2 octahedra and edges with eight equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–8°.