Materials Data on Fe3O4 by Materials Project
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Fe3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. There are eight 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 five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a 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 to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.
四氧化三铁（Fe₃O₄）结晶于三斜晶系P1空间群（triclinic P1 space group），其晶体结构为三维骨架结构。体系中存在6个不等价的Fe²·⁶⁺位点：在第1个Fe²·⁶⁺位点中，Fe²·⁶⁺与6个氧离子（O²⁻）配位，形成共边型FeO₆八面体（FeO6 octahedra），Fe-O键的键长分布范围为1.95~1.98埃（Å）；在第2个Fe²·⁶⁺位点中，Fe²·⁶⁺与6个氧离子配位，形成兼具共角与共边连接方式的FeO₆八面体，共角八面体的倾斜角范围为4°~15°，Fe-O键长分布范围为2.05~2.22埃；在第3个Fe²·⁶⁺位点中，Fe²·⁶⁺与6个氧离子配位，形成兼具共角与共边连接方式的FeO₆八面体，共角八面体的倾斜角范围为5°~12°，Fe-O键长分布范围为2.00~2.14埃；在第4个Fe²·⁶⁺位点中，Fe²·⁶⁺与6个氧离子配位，形成共边型FeO₆八面体，Fe-O键的键长分布范围为1.95~1.99埃；在第5个Fe²·⁶⁺位点中，Fe²·⁶⁺与6个氧离子配位，形成兼具共角与共边连接方式的FeO₆八面体，共角八面体的倾斜角范围为4°~15°，Fe-O键长分布范围为2.11~2.22埃；在第6个Fe²·⁶⁺位点中，Fe²·⁶⁺与6个氧离子配位，形成兼具共角与共边连接方式的FeO₆八面体，共角八面体的倾斜角范围为5°~15°，Fe-O键长分布范围为2.02~2.13埃。体系中同时存在8个不等价的氧离子位点：在第1个O²⁻位点中，O²⁻以矩形跷跷板状配位几何构型与4个Fe²·⁶⁺配位结合；在第2个O²⁻位点中，O²⁻与5个Fe²·⁶⁺配位，形成兼具共角与共边连接方式的OFe₅四方锥（OFe5 square pyramids）结构；在第3个O²⁻位点中，O²⁻与5个Fe²·⁶⁺配位，形成兼具共角与共边连接方式的OFe₅四方锥结构；在第4个O²⁻位点中，O²⁻以跷跷板状配位几何构型与4个Fe²·⁶⁺配位结合；在第5个O²⁻位点中，O²⁻以矩形跷跷板状配位几何构型与4个Fe²·⁶⁺配位结合；在第6个O²⁻位点中，O²⁻与5个Fe²·⁶⁺配位，形成兼具共角与共边连接方式的OFe₅四方锥结构；在第7个O²⁻位点中，O²⁻与5个Fe²·⁶⁺配位，形成兼具共角与共边连接方式的OFe₅四方锥结构；在第8个O²⁻位点中，O²⁻以矩形跷跷板状配位几何构型与4个Fe²·⁶⁺配位结合。
