DOI: 10.17188/1725353
title: Materials Data on TiFe2O5 by Materials Project

description: Fe2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four FeO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.33 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Fe–O bond distances ranging from 1.92–2.18 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, edges with two FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.28 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one OTi2Fe2 tetrahedra, corners with three OTiFe3 trigonal pyramids, an edgeedge with one OTiFe3 tetrahedra, and edges with three OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ti4+ and three Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one OTi2Fe2 tetrahedra, corners with three OTiFe3 trigonal pyramids, an edgeedge with one OTiFe3 tetrahedra, and edges with three OTi2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded to two Ti4+ and two Fe3+ atoms to form distorted OTi2Fe2 tetrahedra that share corners with two equivalent OTi2Fe2 tetrahedra, corners with two OTiFe3 trigonal pyramids, and edges with four OTi2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded to one Ti4+ and three Fe3+ atoms to form distorted OTiFe3 tetrahedra that share corners with four OTi2Fe2 trigonal pyramids and edges with four OTiFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ti4+ and two Fe3+ atoms to form distorted OTi2Fe2 trigonal pyramids that share a cornercorner with one OTiFe3 tetrahedra, corners with three OTiFe3 trigonal pyramids, edges with two OTi2Fe2 tetrahedra, and edges with two OTiFe3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ti4+ and three Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one OTiFe3 tetrahedra, corners with three OTi2Fe2 trigonal pyramids, edges with two OTi2Fe2 tetrahedra, and edges with two OTiFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one OTi2Fe2 tetrahedra, corners with three OTiFe3 trigonal pyramids, an edgeedge with one OTiFe3 tetrahedra, and edges with three OTiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Ti4+ and three Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one OTi2Fe2 tetrahedra, corners with three OTiFe3 trigonal pyramids, an edgeedge with one OTiFe3 tetrahedra, and edges with three OTi2Fe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ti4+ and two Fe3+ atoms to form distorted OTi2Fe2 tetrahedra that share corners with two equivalent OTi2Fe2 tetrahedra, corners with two OTiFe3 trigonal pyramids, and edges with four OTi2Fe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Ti4+ and three Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with four OTiFe3 trigonal pyramids, edges with two OTi2Fe2 tetrahedra, and edges with two OTiFe3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Ti4+ and one Fe3+ atom to form distorted OTi3Fe trigonal pyramids that share corners with four OTi2Fe2 trigonal pyramids, edges with two OTi2Fe2 tetrahedra, and edges with two OTiFe3 trigonal pyramids.