Materials Data on Ba2OsO4 by Materials Project

Abstract

Ba2OsO4 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 one shorter (2.72 Å) and eight longer (2.84 Å) Ba–O bond lengths. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.11 Å) Os–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Os4+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Os4+ atom to form OBa5Os octahedra that share corners with seventeen OBa4Os2 octahedra, edges with eight equivalent OBa5Os octahedra, and faces with four equivalent OBa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.