Materials Data on Ba4Sb2O by Materials Project

Abstract

Ba4Sb2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing BaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are one shorter (3.53 Å) and four longer (3.82 Å) Ba–Sb bond lengths. The Ba–O bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.68 Å. Both Ba–O bond lengths are 2.67 Å. Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.