Materials Data on TaTiSbO6 by Materials Project

Abstract

TiTaSbO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent TaO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Ti–O bond distances ranging from 1.79–2.24 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent TiO6 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Ta–O bond distances ranging from 1.86–2.23 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Sb3+ atoms.