Materials Data on Fe3O4 by Materials Project

Fe3O4 is Hausmannite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.67+ sites. In the first 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 52–60°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. 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 a spread of Fe–O bond distances ranging from 1.96–2.10 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 a spread of Fe–O bond distances ranging from 2.02–2.14 Å. In the fourth 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 50–61°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. 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 55–64°. There are two shorter (2.00 Å) and two longer (2.11 Å) Fe–O bond lengths. In the sixth 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 2.10–2.21 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 51–58°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. In the eighth 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 2.01–2.10 Å. In the ninth 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 1.94–2.12 Å. In the tenth 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 2.02–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 a mixture of distorted edge and corner-sharing OFe4 tetrahedra. 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 to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.

四氧化三铁（Fe₃O₄）呈类黑锰矿（Hausmannite）结构，结晶于正交晶系Pmc2₁空间群。该结构为三维骨架结构。存在10个不等价的Fe²·⁶⁺位点。
在第1个Fe²·⁶⁺位点中，Fe²·⁶⁺与4个O²⁻原子配位，形成共角FeO₄四面体。共角配位多面体的倾斜角范围为52°~60°，Fe-O键长存在2个较短键长（1.93 Å）与2个较长键长（1.95 Å）。
在第2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，同时与6个FeO₆八面体共享棱边。Fe-O键距分布范围为1.96~2.10 Å。
在第3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，同时与6个FeO₆八面体共享棱边。Fe-O键距分布范围为2.02~2.14 Å。
在第4个Fe²·⁶⁺位点中，Fe²·⁶⁺与4个O²⁻原子配位，形成共角FeO₄四面体。共角配位多面体的倾斜角范围为50°~61°，Fe-O键距分布范围为2.01~2.08 Å。
在第5个Fe²·⁶⁺位点中，Fe²·⁶⁺与4个O²⁻原子配位，形成共角FeO₄四面体。共角配位多面体的倾斜角范围为55°~64°，Fe-O键长存在2个较短键长（2.00 Å）与2个较长键长（2.11 Å）。
在第6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，同时与6个FeO₆八面体共享棱边。Fe-O键距分布范围为2.10~2.21 Å。
在第7个Fe²·⁶⁺位点中，Fe²·⁶⁺与4个O²⁻原子配位，形成共角FeO₄四面体。共角配位多面体的倾斜角范围为51°~58°，Fe-O键距分布范围为1.90~1.98 Å。
在第8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，同时与6个FeO₆八面体共享棱边。Fe-O键距分布范围为2.01~2.10 Å。
在第9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，同时与6个FeO₆八面体共享棱边。Fe-O键距分布范围为1.94~2.12 Å。
在第10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，同时与6个FeO₆八面体共享棱边。Fe-O键距分布范围为2.02~2.18 Å。
存在12个不等价的O²⁻位点。
在第1个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。
在第2个O²⁻位点中，O²⁻与4个Fe²·⁶⁺原子配位，形成兼具畸变棱共享与角共享的OFe₄四面体。
在第3个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。
在第4个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。
在第5个O²⁻位点中，O²⁻与4个Fe²·⁶⁺原子配位，形成兼具畸变棱共享与角共享的OFe₄三角锥。
在第6个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。
在第7个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。
在第8个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。
在第9个O²⁻位点中，O²⁻与4个Fe²·⁶⁺原子配位，形成兼具畸变棱共享与角共享的OFe₄三角锥。
在第10个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。
在第11个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。
在第12个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe²·⁶⁺原子配位。

搜集汇总

背景与挑战

背景概述

该数据集提供了Fe3O4（四氧化三铁）的详细晶体结构数据，包括其类似Hausmannite的正交晶系结构和三维空间群Pmc2_1。数据集重点描述了10个不等价铁位点和12个不等价氧位点的键合几何、共享模式及键长范围，适用于材料科学研究和结构分析。