Materials Data on ZnFe8Co3O16 by Materials Project

Fe8Co3ZnO16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.01 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.00 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three OZnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Co2+ atom to form distorted OFe3Co trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three OZnFe3 trigonal pyramids.

Fe8Co3ZnO16具有尖晶石衍生结构（spinel-derived structure），结晶于四方晶系（tetragonal）P-4m2空间群（space group）。结构为三维。存在两个不等价的Fe³⁺位点。

在第一个Fe³⁺位点中，Fe³⁺与六个O²⁻原子键合形成FeO6八面体（octahedron），该八面体与1个ZnO4四面体（tetrahedron）共享1个顶点、与5个CoO4四面体共享顶点，并与6个FeO6八面体共享边。所有Fe–O键长均为2.05埃（Å）。

在第二个Fe³⁺位点中，Fe³⁺与六个O²⁻原子键合形成FeO6八面体，该八面体与2个等价的ZnO4四面体共享顶点、与4个CoO4四面体共享顶点，并与6个FeO6八面体共享边。所有Fe–O键长均为2.05埃。

存在两个不等价的Co²⁺位点。在第一个Co²⁺位点中，Co²⁺与四个等价的O²⁻原子键合形成CoO4四面体，该四面体与12个FeO6八面体共享顶点。共享顶点的八面体倾斜角为58°。所有Co–O键长均为2.01埃。

在第二个Co²⁺位点中，Co²⁺与四个O²⁻原子键合形成CoO4四面体，该四面体与12个FeO6八面体共享顶点。共享顶点的八面体倾斜角为58°。所有Co–O键长均为2.00埃。

Zn²⁺与四个等价的O²⁻原子键合形成ZnO4四面体，该四面体与12个FeO6八面体共享顶点。共享顶点的八面体倾斜角为58°。所有Zn–O键长均为2.00埃。

存在四个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与三个等价的Fe³⁺和一个Co²⁺原子键合，形成扭曲的边共享和顶点共享的OFe3Co三角锥（trigonal pyramid）的混合结构。

在第二个O²⁻位点中，O²⁻与三个等价的Fe³⁺和一个Co²⁺原子键合，形成扭曲的边共享和顶点共享的OFe3Co三角锥的混合结构。

在第三个O²⁻位点中，O²⁻与三个Fe³⁺和一个Zn²⁺原子键合，形成扭曲的OZnFe3三角锥，该三角锥与12个OFe3Co三角锥共享顶点，并与3个OZnFe3三角锥共享边。

在第四个O²⁻位点中，O²⁻与三个Fe³⁺和一个Co²⁺原子键合，形成扭曲的OFe3Co三角锥，该三角锥与12个OFe3Co三角锥共享顶点，并与3个OZnFe3三角锥共享边。