DOI: 10.17188/1289174
title: Materials Data on ZrTiO4 by Materials Project

description: ZrTiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with eight TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four TiO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zr–O bond distances ranging from 2.04–2.23 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four ZrO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four ZrO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms.