Materials Data on Ti6FeO16 by Materials Project

Abstract

Ti6FeO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ti–O bond distances ranging from 1.82–2.14 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.80–2.20 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ti–O bond distances ranging from 1.84–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the sixth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Ti atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two Ti and one Fe atom. In the third O site, O is bonded in a water-like geometry to two Ti atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Ti and one Fe atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ti and one Fe atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Fe atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ti and one Fe atom. In the eleventh O site, O is bonded in a trigonal planar geometry to three Ti atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Ti atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Ti atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ti and one Fe atom.