Materials Data on TiNb2ZnO8 by Materials Project

Abstract

ZnTiNb2O8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.90–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zn–O bond distances ranging from 2.06–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Zn2+ atom.