Materials Data on Ti2FeO5 by Materials Project

Abstract

FeTi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.35 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There are a spread of Ti–O bond distances ranging from 1.85–2.22 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.34 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.33 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.52 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.34 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Fe2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OTi3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Fe2+ atom. In the ninth O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OTi3Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to three equivalent Ti4+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OTi3Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Fe2+ atom. In the sixteenth O2- site, O2- is bonded to two Ti4+ and two equivalent Fe2+ atoms to form distorted OTi2Fe2 tetrahedra that share corners with two equivalent OTi2Fe2 tetrahedra, a cornercorner with one OTi3Fe trigonal pyramid, and edges with four OTi3Fe trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Ti4+ and three equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three equivalent Ti4+ and one Fe2+ atom to form distorted OTi3Fe trigonal pyramids that share a cornercorner with one OTi2Fe2 tetrahedra, corners with three OTi3Fe trigonal pyramids, edges with two equivalent OTi2Fe2 tetrahedra, and edges with two equivalent OTi3Fe trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the twentieth O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form distorted OTi3Fe trigonal pyramids that share corners with three OTi3Fe trigonal pyramids and edges with two equivalent OTi2Fe2 tetrahedra.