Materials Data on SrRuO3 by Materials Project

Abstract

SrRuO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.59 Å. Ru4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (1.95 Å) and four longer (2.08 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded to three equivalent Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing OSr3Ru2 square pyramids.