Materials Data on TiZn2O4 by Materials Project

Abstract

Zn2TiO4 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Ti–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (2.04 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.27 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Zn2+ atoms.