Materials Data on Ti3Fe7O15 by Materials Project

Ti3Fe7O15 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 equivalent TiO6 octahedra, corners with six FeO6 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 1.87–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six 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 1.83–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are seven inequivalent Fe+2.57+ sites. In the first Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the second Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 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 39–65°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the third Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form distorted FeO6 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 54–65°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the fourth Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 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 40–66°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the fifth Fe+2.57+ site, Fe+2.57+ 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 equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. In the sixth Fe+2.57+ site, Fe+2.57+ 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 50–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.30 Å. In the seventh Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.57+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three Fe+2.57+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ti4+ and three Fe+2.57+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.57+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.57+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.57+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms.