Materials Data on ZnFe4CoO8 by Materials Project

Fe4CoZnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.94 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Co–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.14 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Co2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Co2+ atom.

Fe₄CoZnO₈为尖晶石衍生结构，结晶于三方晶系R3m空间群（space group）。其结构为三维骨架，存在两个非等价的三价铁（Fe³+）晶位。在第一个Fe³+晶位中，Fe³+与四个O²-离子配位形成FeO₄四面体（tetrahedron），该四面体与3个等价的ZnO₆八面体（octahedron）及9个等价的FeO₆八面体共顶点（corner-sharing）。共顶点八面体的倾斜角介于57°至59°之间。Fe-O键包含3个较短键长（1.94 埃（ångström））与1个较长键长（1.98 埃）。在第二个Fe³+晶位中，Fe³+与6个O²-离子配位形成FeO₆八面体，该八面体分别与3个等价的FeO₄四面体、3个等价的CoO₄四面体共顶点，同时与2个等价的ZnO₆八面体及4个等价的FeO₆八面体共边（edge-sharing）。Fe-O键的键长分布范围为2.02~2.10 埃。二价钴（Co²+）与4个O²-离子配位形成CoO₄四面体，该四面体与3个等价的ZnO₆八面体及9个等价的FeO₆八面体共顶点。共顶点八面体的倾斜角介于56°至59°之间。Co-O键包含3个较短键长（1.99 埃）与1个较长键长（2.02 埃）。二价锌（Zn²+）与6个O²-离子配位形成ZnO₆八面体，该八面体分别与3个等价的FeO₄四面体、3个等价的CoO₄四面体共顶点，同时与6个等价的FeO₆八面体共边。Zn-O键包含3个较短键长（2.10 埃）与3个较长键长（2.14 埃）。存在4个非等价的O²-晶位。在第一个O²-晶位中，O²-以矩形跷跷板型配位几何（coordination geometry）与3个Fe³+及1个Zn²+原子配位。在第二个O²-晶位中，O²-以畸变三角锥形配位几何与4个Fe³+原子配位。在第三个O²-晶位中，O²-以矩形跷跷板型配位几何与2个等价的Fe³+、1个Co²+及1个Zn²+原子配位。在第四个O²-晶位中，O²-以畸变矩形跷跷板型配位几何与3个等价的Fe³+及1个Co²+原子配位。