Materials Data on TiFe5O8 by Materials Project

TiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ti–O bond lengths are 2.01 Å. There are two inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is one shorter (1.92 Å) and three longer (1.94 Å) Fe–O bond length. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.18 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 four Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms.TiFe₅O₈为类尖晶石结构（Spinel-like structure），结晶于三方晶系（trigonal）R-3m空间群（space group）。该结构为三维网状结构。Ti⁴+与六个等价的O²-离子配位形成TiO₆八面体（TiO₆ octahedra），该八面体与六个等价的FeO₄四面体（FeO₄ tetrahedra）共享顶点，同时与六个等价的FeO₆八面体（FeO₆ octahedra）共享棱边，所有Ti—O键长均为2.01 Å。存在两个非等价的Fe².40+价态位点。在第一个Fe².40+价态位点中，Fe².40+与四个O²-离子配位形成FeO₄四面体，该四面体与三个等价的TiO₆八面体、九个等价的FeO₆八面体共享顶点，共顶点八面体的倾斜角范围为52°~58°；该位点存在1条键长为1.92 Å的较短Fe—O键与3条键长为1.94 Å的较长Fe—O键。在第二个Fe².40+价态位点中，Fe².40+与六个O²-离子配位形成FeO₆八面体，该八面体与六个等价的FeO₄四面体共享顶点，与两个等价的TiO₆八面体、四个等价的FeO₆八面体共享棱边；该位点存在2条键长为2.09 Å的较短Fe—O键与4条键长为2.18 Å的较长Fe—O键。存在两个非等价的O²-离子位点。在第一个O²-位点中，O²-以畸变矩形跷跷板状配位构型（distorted rectangular see-saw-like geometry）与四个Fe².40+阳离子配位；在第二个O²-位点中，O²-以矩形跷跷板状配位构型（rectangular see-saw-like geometry）与1个Ti⁴+和三个Fe².40+阳离子配位。