Materials Data on TaTiZn2O6 by Materials Project

Abstract

TiTaZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ta–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.37 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ta4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ta4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta4+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.