Materials Data on MgAlFeO4 by Materials Project

MgFeAlO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.05 Å) and two longer (2.09 Å) Mg–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.90 Å) and two longer (1.97 Å) Fe–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent MgO6 octahedra. There is two shorter (1.91 Å) and four longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, one Fe3+, and two equivalent Al3+ atoms.MgFeAlO4 为衍生自尖晶石（Spinel）的结构，结晶于正交晶系（orthorhombic）的Imma空间群。该结构为三维立体结构。二价镁离子（Mg²+）与六个氧离子（O²-）配位形成MgO6八面体，该八面体与6个等价的FeO4四面体共享顶点，与2个等价的MgO6八面体共享棱，同时与4个等价的AlO6八面体共享棱。Mg-O键存在4条较短键长（2.05 Å）与2条较长键长（2.09 Å）。三价铁离子（Fe³+）与四个氧离子配位形成FeO4四面体，该四面体与6个等价的MgO6八面体以及6个等价的AlO6八面体共享顶点。共享顶点的八面体倾斜角范围为54°至60°。Fe-O键存在2条较短键长（1.90 Å）与2条较长键长（1.97 Å）。三价铝离子（Al³+）与六个氧离子配位形成AlO6八面体，该八面体与6个等价的FeO4四面体共享顶点，与2个等价的AlO6八面体共享棱，同时与4个等价的MgO6八面体共享棱。Al-O键存在2条较短键长（1.91 Å）与4条较长键长（1.97 Å）。体系中存在2种不等价的氧离子位点。在第一种氧离子位点中，氧离子以矩形跷跷板状配位构型与2个等价的Mg²+、1个Fe³+以及1个Al³+原子配位。在第二种氧离子位点中，氧离子以矩形跷跷板状配位构型与1个Mg²+、1个Fe³+以及2个等价的Al³+原子配位。