Materials Data on Ti2ZnO4 by Materials Project

Abstract

ZnTi2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 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 two shorter (2.34 Å) and two longer (2.36 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.41 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the fifth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids.