Materials Data on Fe2O3 by Materials Project

Fe2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the ninth Fe3+ site, Fe3+ 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 1.88–2.01 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is one shorter (1.92 Å) and three longer (1.96 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms.

三氧化二铁（Fe₂O₃）具有类β-硫化铟结构，结晶于单斜晶系Cm空间群（monoclinic Cm space group），其结构为三维框架。体系中存在13个非等价的三价铁（Fe³⁺）配位位点。
在首个Fe³⁺位点中，三价铁与4个二价氧（O²⁻）离子配位，形成共角FeO₄四面体（corner-sharing FeO₄ tetrahedra）。共角八面体的倾斜角范围为50°~59°，Fe-O键长分布区间为1.88~1.97 Å。
在第二个Fe³⁺位点中，三价铁与6个O²⁻离子配位，形成FeO₆八面体（FeO₆ octahedra），该八面体与6个FeO₄四面体共角，同时与5个FeO₆八面体共边。Fe-O键长分布区间为1.95~2.11 Å。
在第三个Fe³⁺位点中，三价铁与6个O²⁻离子配位，形成FeO₆八面体，该八面体与6个FeO₄四面体共角，同时与4个FeO₆八面体共边。Fe-O键长分布区间为1.93~2.03 Å。
在第四个Fe³⁺位点中，三价铁与4个O²⁻离子配位，形成共角FeO₄四面体。共角八面体的倾斜角范围为53°~62°，Fe-O键长分布区间为1.85~1.98 Å。
在第五个Fe³⁺位点中，三价铁与6个O²⁻离子配位，形成FeO₆八面体，该八面体与6个FeO₄四面体共角，同时与5个FeO₆八面体共边。Fe-O键长分布区间为1.95~2.15 Å。
在第六个Fe³⁺位点中，三价铁与6个O²⁻离子配位，形成FeO₆八面体，该八面体与5个FeO₄四面体共角，同时与6个FeO₆八面体共边。Fe-O键长分布区间为1.94~2.10 Å。
在第七个Fe³⁺位点中，三价铁与6个O²⁻离子配位，形成FeO₆八面体，该八面体与3个等价的FeO₄四面体共角，同时与6个FeO₆八面体共边。Fe-O键长分布区间为1.96~2.18 Å。
在第八个Fe³⁺位点中，三价铁与6个O²⁻离子配位，形成FeO₆八面体，该八面体与4个FeO₄四面体共角，同时与6个FeO₆八面体共边。Fe-O键长分布区间为1.96~2.13 Å。
在第九个Fe³⁺位点中，三价铁与4个O²⁻离子配位，形成共角FeO₄四面体。共角八面体的倾斜角范围为51°~58°，Fe-O键长分布区间为1.88~2.01 Å。
在第十个Fe³⁺位点中，三价铁与6个O²⁻离子配位，形成FeO₆八面体，该八面体与5个FeO₄四面体共角，同时与6个FeO₆八面体共边。Fe-O键长分布区间为1.95~2.09 Å。
在第十一个Fe³⁺位点中，三价铁与4个O²⁻离子配位，形成共角FeO₄四面体。共角八面体的倾斜角范围为57°~62°，Fe-O键长包含1个较短的（1.92 Å）与3个较长的（1.96 Å）键长。
在第十二个Fe³⁺位点中，三价铁与6个O²⁻离子配位，形成FeO₆八面体，该八面体与4个FeO₄四面体共角，同时与6个FeO₆八面体共边。Fe-O键长分布区间为1.97~2.09 Å。
在第十三个Fe³⁺位点中，三价铁与4个O²⁻离子配位，形成共角FeO₄四面体。共角八面体的倾斜角范围为56°~61°，Fe-O键长分布区间为1.91~1.96 Å。
体系中另有18个非等价的二价氧（O²⁻）配位位点：
1. 首个O²⁻位点中，O²⁻以畸变三角平面几何构型与3个Fe³⁺离子配位；
2. 第二个O²⁻位点中，O²⁻以畸变三角平面几何构型与3个Fe³⁺离子配位；
3. 第三个O²⁻位点中，O²⁻以矩形跷板式几何构型与4个Fe³⁺离子配位；
4. 第四个O²⁻位点中，O²⁻以矩形跷板式几何构型与4个Fe³⁺离子配位；
5. 第五个O²⁻位点中，O²⁻以矩形跷板式几何构型与4个Fe³⁺离子配位；
6. 第六个O²⁻位点中，O²⁻以畸变三角平面几何构型与3个Fe³⁺离子配位；
7. 第七个O²⁻位点中，O²⁻以三角平面几何构型与3个Fe³⁺离子配位；
8. 第八个O²⁻位点中，O²⁻以畸变三角非共面几何构型与3个Fe³⁺离子配位；
9. 第九个O²⁻位点中，O²⁻以畸变三角锥形几何构型与4个Fe³⁺离子配位；
10. 第十个O²⁻位点中，O²⁻以矩形跷板式几何构型与4个Fe³⁺离子配位；
11. 第十一个O²⁻位点中，O²⁻以畸变T型几何构型与3个Fe³⁺离子配位；
12. 第十二个O²⁻位点中，O²⁻以矩形跷板式几何构型与4个Fe³⁺离子配位；
13. 第十三个O²⁻位点中，O²⁻以畸变矩形跷板式几何构型与4个Fe³⁺离子配位；
14. 第十四个O²⁻位点中，O²⁻以矩形跷板式几何构型与4个Fe³⁺离子配位；
15. 第十五个O²⁻位点中，O²⁻以畸变T型几何构型与3个Fe³⁺离子配位；
16. 第十六个O²⁻位点中，O²⁻以矩形跷板式几何构型与4个Fe³⁺离子配位；
17. 第十七个O²⁻位点中，O²⁻以畸变三角锥形几何构型与4个Fe³⁺离子配位；
18. 第十八个O²⁻位点中，O²⁻以畸变矩形跷板式几何构型与4个Fe³⁺离子配位。

搜集汇总

背景与挑战

背景概述

该数据集详细描述了Fe2O3的晶体结构，包括13个不等价的Fe3+位点和18个不等价的O2-位点，以及它们之间的键合方式和键长范围。数据集提供了Fe2O3在单斜晶系Cm空间群中的三维结构信息，适用于材料科学和化学领域的研究。