Materials Data on SrFe12O19 by Materials Project

SrFe12O19 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.04 Å. There are ten 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 53–59°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. All Fe–O bond lengths are 1.95 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 six FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.33 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like 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 3-coordinate geometry to one Sr2+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Fe3+ atoms.

SrFe₁₂O₁₉晶体结晶于正交晶系Cmc2₁空间群，其结构为三维网状结构。Sr²⁺与12个O²⁻原子配位，形成SrO₁₂立方八面体配位多面体，该多面体与6个等价的SrO₁₂立方八面体共享顶点、与6个FeO₆八面体共享棱、与3个等价的FeO₅三角双锥共享棱，同时与6个FeO₆八面体共享面。Sr-O键长分布范围为2.82~3.04 Å。

体系中存在10种不等价的Fe³⁺配位位点：
在第1种Fe³⁺位点中，Fe³⁺与4个O²⁻原子配位，形成共顶点的FeO₄四面体。共顶点八面体的倾斜角范围为53°~59°，存在1根较短的Fe-O键（键长1.94 Å）与3根较长的Fe-O键（键长1.95 Å）。
在第2种Fe³⁺位点中，Fe³⁺与4个O²⁻原子配位，形成共顶点的FeO₄四面体。共顶点八面体的倾斜角范围为53°~60°，所有Fe-O键长均为1.95 Å。
在第3种Fe³⁺位点中，Fe³⁺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、与6个FeO₆八面体共享棱。Fe-O键长包含3根较短键（2.03 Å）与3根较长键（2.04 Å）。
在第4种Fe³⁺位点中，Fe³⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₆八面体共享顶点、与3个等价的FeO₅三角双锥共享顶点、与3个等价的SrO₁₂立方八面体共享面，同时与1个FeO₆八面体面-面共享。共顶点八面体的倾斜角为53°，Fe-O键长分布范围为2.01~2.10 Å。
在第5种Fe³⁺位点中，Fe³⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与6个FeO₆八面体共享顶点、与3个等价的FeO₅三角双锥共享顶点、与3个等价的SrO₁₂立方八面体共享面，同时与1个FeO₆八面体面-面共享。共顶点八面体的倾斜角范围为53°~54°，Fe-O键长分布范围为2.02~2.09 Å。
在第6种Fe³⁺位点中，Fe³⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与2个等价的FeO₆八面体共享顶点、与3个FeO₄四面体共享顶点、与1个FeO₅三角双锥顶点-顶点共享、与1个SrO₁₂立方八面体棱-棱共享，同时与5个FeO₆八面体共享棱。共顶点八面体的倾斜角为53°，Fe-O键长分布范围为1.96~2.14 Å。
在第7种Fe³⁺位点中，Fe³⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与2个等价的FeO₆八面体共享顶点、与3个FeO₄四面体共享顶点、与1个FeO₅三角双锥顶点-顶点共享、与1个SrO₁₂立方八面体棱-棱共享，同时与5个FeO₆八面体共享棱。共顶点八面体的倾斜角为54°，Fe-O键长分布范围为1.95~2.15 Å。
在第8种Fe³⁺位点中，Fe³⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与2个等价的FeO₆八面体共享顶点、与3个FeO₄四面体共享顶点、与1个FeO₅三角双锥顶点-顶点共享、与1个SrO₁₂立方八面体棱-棱共享，同时与5个FeO₆八面体共享棱。共顶点八面体的倾斜角为53°，Fe-O键长分布范围为1.96~2.14 Å。
在第9种Fe³⁺位点中，Fe³⁺与6个O²⁻原子配位形成FeO₆八面体，该八面体与2个等价的FeO₆八面体共享顶点、与3个FeO₄四面体共享顶点、与1个FeO₅三角双锥顶点-顶点共享、与1个SrO₁₂立方八面体棱-棱共享，同时与5个FeO₆八面体共享棱。共顶点八面体的倾斜角为53°，Fe-O键长分布范围为1.96~2.15 Å。
在第10种Fe³⁺位点中，Fe³⁺与5个O²⁻原子配位形成FeO₅三角双锥，该三角双锥与12个FeO₆八面体共享顶点、与3个等价的SrO₁₂立方八面体共享棱。共顶点八面体的倾斜角范围为40°~61°，Fe-O键长分布范围为1.90~2.33 Å。

体系中存在14种不等价的O²⁻配位位点：
在第1种O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe³⁺原子配位。
在第2种O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe³⁺原子配位。
在第3种O²⁻位点中，O²⁻与4个Fe³⁺原子配位，形成畸变的共顶点OFe₄四面体。
在第4种O²⁻位点中，O²⁻与4个Fe³⁺原子配位，形成畸变的共顶点OFe₄四面体。
在第5种O²⁻位点中，O²⁻以五配位几何与2个等价的Sr²⁺以及3个Fe³⁺原子配位。
在第6种O²⁻位点中，O²⁻以五配位几何与2个等价的Sr²⁺以及3个Fe³⁺原子配位。
在第7种O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe³⁺原子配位。
在第8种O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe³⁺原子配位。
在第9种O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe³⁺原子配位。
在第10种O²⁻位点中，O²⁻以矩形跷跷板状配位几何与4个Fe³⁺原子配位。
在第11种O²⁻位点中，O²⁻以三配位几何与1个Sr²⁺以及3个Fe³⁺原子配位。
在第12种O²⁻位点中，O²⁻以四配位几何与1个Sr²⁺以及3个Fe³⁺原子配位。
在第13种O²⁻位点中，O²⁻以三配位几何与1个Sr²⁺以及3个Fe³⁺原子配位。
在第14种O²⁻位点中，O²⁻以三配位几何与1个Sr²⁺以及3个Fe³⁺原子配位。

搜集汇总

背景与挑战

背景概述

该数据集提供了SrFe12O19化合物的详细晶体结构数据，包括其正交晶系Cmc2_1空间群中的原子排列、键合方式和键长范围。特别关注了Sr2+和Fe3+在不同位点的配位环境以及O2-的几何构型，为材料科学研究提供了重要的结构信息。