Materials Data on Fe3O4 by Materials Project

Fe3O4 is Hausmannite 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 a spread of Fe–O bond distances ranging from 2.09–2.14 Å. 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. All Fe–O bond lengths are 2.07 Å. 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 two shorter (2.04 Å) and four longer (2.06 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 two shorter (2.06 Å) and four longer (2.07 Å) Fe–O bond lengths. In the fifth 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 (2.14 Å) and two longer (2.17 Å) Fe–O bond lengths. 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 55–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the seventh 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 53–59°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 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 in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. 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 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）具有黑锰矿（Hausmannite）结构，结晶于单斜晶系P2/m空间群（monoclinic P2/m space group）。该结构为三维框架结构。体系中存在7个不等价的Fe²·⁶⁺(Fe+2.67+)位置。 在第一个Fe²·⁶⁺位置中，Fe²·⁶⁺与6个O²⁻(O2-)原子配位，形成FeO₆八面体(FeO6 octahedra)，该八面体与6个FeO₄四面体(FeO4 tetrahedra)共享顶点，同时与6个FeO₆八面体共享棱。Fe-O键的键长分布范围为2.09~2.14 Å。 在第二个Fe²·⁶⁺位置中，Fe²·⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶点，同时与6个FeO₆八面体共享棱，所有Fe-O键长均为2.07 Å。 在第三个Fe²·⁶⁺位置中，Fe²·⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶点，同时与6个FeO₆八面体共享棱，存在2条较短的Fe-O键（2.04 Å）与4条较长的Fe-O键（2.06 Å）。 在第四个Fe²·⁶⁺位置中，Fe²·⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶点，同时与6个FeO₆八面体共享棱，存在2条较短的Fe-O键（2.06 Å）与4条较长的Fe-O键（2.07 Å）。 在第五个Fe²·⁶⁺位置中，Fe²·⁶⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₄四面体共享顶点，同时与6个FeO₆八面体共享棱，存在4条较短的Fe-O键（2.14 Å）与2条较长的Fe-O键（2.17 Å）。 在第六个Fe²·⁶⁺位置中，Fe²·⁶⁺与4个O²⁻原子配位形成共顶点FeO₄四面体(corner-sharing FeO4 tetrahedra)，共顶点八面体的倾斜角范围为55°~58°，Fe-O键的键长分布范围为1.93~1.95 Å。 在第七个Fe²·⁶⁺位置中，Fe²·⁶⁺与4个O²⁻原子配位形成共顶点FeO₄四面体，共顶点八面体的倾斜角范围为53°~59°，Fe-O键的键长分布范围为1.90~1.98 Å。 体系中存在6个不等价的O²⁻位置。在第一个O²⁻位置中，O²⁻以矩形跷跷板型配位几何(rectangular see-saw-like geometry)与4个Fe²·⁶⁺原子配位。在第二个O²⁻位置中，O²⁻以矩形跷跷板型配位几何与4个Fe²·⁶⁺原子配位。在第三个O²⁻位置中，O²⁻以矩形跷跷板型配位几何与4个Fe²·⁶⁺原子配位。在第四个O²⁻位置中，O²⁻以矩形跷跷板型配位几何与4个Fe²·⁶⁺原子配位。在第五个O²⁻位置中，O²⁻以矩形跷跷板型配位几何与4个Fe²·⁶⁺原子配位。在第六个O²⁻位置中，O²⁻以矩形跷跷板型配位几何与4个Fe²·⁶⁺原子配位。