Materials Data on Fe3O4 by Materials Project

Fe3O4 is Hausmannite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.10 Å) and four longer (2.16 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.11 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.12 Å) and two longer (2.24 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.93 Å) and one longer (1.96 Å) Fe–O bond length. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.四氧化三铁（Fe₃O₄）具有类黑锰矿（Hausmannite）结构，结晶于单斜晶系P2/m空间群。其晶体结构为三维网状体系，共包含7个不等价的Fe².⁶⁺位点。在第一个Fe².⁶⁺位点中，Fe².⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶角，并与6个FeO₆八面体共享棱边；Fe–O键长分为两组，其中2个键长较短（2.02 埃），4个键长较长（2.07 埃）。在第二个Fe².⁶⁺位点中，Fe².⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶角，并与6个FeO₆八面体共享棱边；Fe–O键长分为两组，其中2个键长较短（2.10 埃），4个键长较长（2.16 埃）。在第三个Fe².⁶⁺位点中，Fe².⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶角，并与6个FeO₆八面体共享棱边；Fe–O键长分为两组，其中4个键长较短（2.04 埃），2个键长较长（2.11 埃）。在第四个Fe².⁶⁺位点中，Fe².⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶角，并与6个FeO₆八面体共享棱边；Fe–O键长分为两组，其中4个键长较短（2.12 埃），2个键长较长（2.24 埃）。在第五个Fe².⁶⁺位点中，Fe².⁶⁺与4个O²⁻原子配位形成共享顶角的FeO₄四面体，共享顶角的八面体倾斜角范围为54°~60°；Fe–O键长分为两组，其中3个键长较短（1.93 埃），1个键长较长（1.96 埃）。在第六个Fe².⁶⁺位点中，Fe².⁶⁺与4个O²⁻原子配位形成共享顶角的FeO₄四面体，共享顶角的八面体倾斜角范围为56°~63°；Fe–O键长分布范围为2.04~2.08 埃。在第七个Fe².⁶⁺位点中，Fe².⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶角，并与6个FeO₆八面体共享棱边；Fe–O键长分布范围为2.00~2.11 埃。体系中共包含6个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以类矩形跷跷板配位几何与4个Fe².⁶⁺原子结合；在第二个O²⁻位点中，O²⁻与4个Fe².⁶⁺原子配位，形成畸变的共享顶角OFe₄三角锥；在第三个O²⁻位点中，O²⁻以类矩形跷跷板配位几何与4个Fe².⁶⁺原子结合；在第四个O²⁻位点中，O²⁻以畸变类矩形跷跷板配位几何与4个Fe².⁶⁺原子结合；在第五个O²⁻位点中，O²⁻以类矩形跷跷板配位几何与4个Fe².⁶⁺原子结合；在第六个O²⁻位点中，O²⁻以类矩形跷跷板配位几何与4个Fe².⁶⁺原子结合。