Materials Data on Ti2ZnO4 by Materials Project

Abstract

ZnTi2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight 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 47–50°. There are a spread of Ti–O bond distances ranging from 2.02–2.07 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 47–50°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 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 47–50°. There are a spread of Ti–O bond distances ranging from 2.02–2.07 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 47–51°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the fifth 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.09 Å. In the sixth 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.10 Å. In the seventh 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.09 Å. In the eighth 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.98–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.26–2.52 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.25–2.52 Å. In the third Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.26–2.52 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.25–2.52 Å. There are sixteen inequivalent O2- sites. In the first 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 second 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 third 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 fourth 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 fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ti3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti3+ and one Zn2+ atom. In the ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms.