Materials Data on Ba2RuO4 by Materials Project

Abstract

Ba2RuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ru4+ atom to form distorted OBa5Ru octahedra that share corners with seventeen OBa4Ru2 octahedra, edges with eight equivalent OBa5Ru octahedra, and faces with four equivalent OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.