Materials Data on TaTiFeO6 by Materials Project

Abstract

FeTiTaO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Fe3+ atom.