Materials Data on SrRuO3 by Materials Project

Abstract

SrRuO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°.