Materials Data on Sr3Ru2O7 by Materials Project

Abstract

Sr3Ru2O7 crystallizes in the orthorhombic Ccce 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 2.47–2.93 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.03 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five equivalent RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form a mixture of distorted edge and corner-sharing OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form distorted OSr4Ru2 octahedra that share corners with six OSr5Ru octahedra and edges with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°.