Materials Data on LiFe2Rh3O8 by Materials Project

LiFe2Rh3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Li–O bond lengths are 2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.95 Å) and one longer (1.97 Å) Fe–O bond length. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Rh3+ atoms to form distorted corner-sharing OLiRh3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Rh3+ atoms. In the third O2- site, O2- is bonded to one Fe3+ and three equivalent Rh3+ atoms to form distorted corner-sharing OFeRh3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Rh3+ atoms.

LiFe₂Rh₃O₈为尖晶石衍生结构（Spinel-derived），结晶于三方晶系R3m空间群（trigonal R3m space group），其结构为三维骨架。Li⁺与四个O²⁻配位形成LiO₄四面体（LiO4 tetrahedra），该四面体与三个等价FeO₆八面体（FeO6 octahedra）及九个等价RhO₆八面体（RhO6 octahedra）共角相连，共角八面体的倾斜角介于55°~59°之间。所有Li—O键长（bond lengths）均为2.03 Å。存在两个不等价Fe³⁺位点：在第一个Fe³⁺位点中，Fe³⁺与六个O²⁻配位形成FeO₆八面体（FeO6 octahedra），该八面体分别与三个等价LiO₄四面体、三个等价FeO₄四面体共角，同时与六个等价RhO₆八面体共边；其Fe—O键长分为两组，三个较短键长为2.02 Å，三个较长键长为2.10 Å。在第二个Fe³⁺位点中，Fe³⁺与四个O²⁻配位形成FeO₄四面体（FeO4 tetrahedra），该四面体与三个等价FeO₆八面体及九个等价RhO₆八面体共角，共角八面体的倾斜角介于54°~59°之间；其Fe—O键长分为两组，三个较短键长为1.95 Å，一个较长键长为1.97 Å。Rh³⁺与六个O²⁻配位形成RhO₆八面体（RhO6 octahedra），该八面体分别与三个等价LiO₄四面体、三个等价FeO₄四面体共角，同时与两个等价FeO₆八面体及四个等价RhO₆八面体共边；Rh—O键长分布范围为2.03~2.11 Å。存在四个不等价O²⁻位点：在第一个O²⁻位点中，O²⁻与一个Li⁺及三个等价Rh³⁺配位，形成畸变的共角OLiRh₃三角锥（trigonal pyramids）结构。在第二个O²⁻位点中，O²⁻的配位几何构型为矩形跷跷板式，分别与一个Li⁺、一个Fe³⁺及两个等价Rh³⁺配位。在第三个O²⁻位点中，O²⁻与一个Fe³⁺及三个等价Rh³⁺配位，形成畸变的共角OFeRh₃三角锥（trigonal pyramids）结构。在第四个O²⁻位点中，O²⁻的配位几何构型为矩形跷跷板式，分别与两个Fe³⁺及两个等价Rh³⁺配位。