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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are two shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.21 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six TiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are three shorter (2.04 Å) and one longer (2.06 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Fe–O bond distances ranging from 2.13–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OTiFe4 square pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe2+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form OTi2Fe3 square pyramids that share corners with two equivalent OTiFe4 square pyramids and edges with five OTi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗