Materials Data on Ba2SnO4 by Materials Project

Abstract

Ba2SnO4 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 2.67–2.99 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.11 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Sn2 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 Sn4+ atom to form distorted OBa5Sn octahedra that share corners with seventeen OBa4Sn2 octahedra, edges with eight equivalent OBa5Sn octahedra, and faces with four equivalent OBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.