Materials Data on Ca4Sb2O by Materials Project

Abstract

Ca4Sb2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing CaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are one shorter (3.20 Å) and four longer (3.36 Å) Ca–Sb bond lengths. The Ca–O bond length is 2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ca–Sb bond lengths are 3.28 Å. Both Ca–O bond lengths are 2.36 Å. Sb3- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.