Materials Data on Zr3TiO8 by Materials Project

Abstract

Zr3TiO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.07 Å) and four longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.25 Å) Zr–O bond lengths. Ti4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Zr4+ and one Ti4+ atom.