Materials Data on Ti3Fe5O12 by Materials Project

Abstract

Ti3Fe5O12 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ti–O bond distances ranging from 1.88–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 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 seven FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ti–O bond distances ranging from 1.86–2.30 Å. There are ten inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. In the sixth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the seventh Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the eighth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the ninth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the tenth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Fe–O bond distances ranging from 2.08–2.25 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the sixth O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the ninth O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with three OTiFe3 trigonal pyramids and edges with two OTi2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ti4+ and two Fe+2.40+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with three OTi2Fe2 trigonal pyramids and an edgeedge with one OTiFe3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the fifteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the seventeenth O2- site, O2- is bonded to two Ti4+ and two Fe+2.40+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.40+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.40+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.40+ atoms.