Materials Data on Sr4Fe4Bi5PbO18 by Materials Project

Sr4Fe4PbBi5O18 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.93–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one PbO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.31 Å. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent PbO6 octahedra, and edges with eight BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–O bond distances ranging from 2.32–2.82 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent PbO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.17–2.75 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Bi–O bond distances ranging from 2.15–2.81 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Bi–O bond distances ranging from 2.14–2.81 Å. In the fourth Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.82 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.69–2.87 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi5 octahedra and edges with eight OSr4FePb octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSr4FeBi octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi3Pb2 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fourth O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi3Pb2 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Fe+2.75+ and four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Fe+2.75+ and four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Fe+2.75+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Fe+2.75+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form OSrBi5 octahedra that share corners with five OSrBi5 octahedra and edges with twelve OSrBi4Pb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to one Sr2+, one Pb2+, and four Bi3+ atoms to form OSrBi4Pb octahedra that share corners with five OSrBi4Pb octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form OSrBi3Pb2 octahedra that share corners with five OSrBi3Pb2 octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form OSrBi3Pb2 octahedra that share corners with five OSrBi3Pb2 octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

Sr₄Fe₄PbBi₅O₁₈结晶于正交晶系Amm2空间群，其结构为三维结构。存在四个不等价的Sr²⁺位点：在第一个Sr²⁺位点中，Sr²⁺以九配位几何结构与九个O²⁻原子键合，Sr–O键长分布在2.59–2.79 Å范围内；第二个Sr²⁺位点中，Sr²⁺同样以九配位几何结构与九个O²⁻原子键合，Sr–O键长分布在2.61–2.79 Å范围内；第三个Sr²⁺位点中，Sr²⁺以九配位几何结构与九个O²⁻原子键合，Sr–O键长分布在2.57–2.78 Å范围内；第四个Sr²⁺位点中，Sr²⁺以九配位几何结构与九个O²⁻原子键合，Sr–O键长分布在2.56–2.78 Å范围内。存在四个不等价的Fe²⁺·⁷⁵位点：第一个Fe²⁺·⁷⁵位点中，Fe²⁺·⁷⁵与六个O²⁻原子键合形成FeO₆八面体，该八面体与一个BiO₆八面体共享顶点、与五个FeO₆八面体共享顶点、与四个BiO₁₂立方八面体共享面，共享顶点的八面体倾斜角范围为0–4°，Fe–O键长分布在1.93–2.31 Å范围内；第二个Fe²⁺·⁷⁵位点中，Fe²⁺·⁷⁵与六个O²⁻原子键合形成FeO₆八面体，该八面体与一个PbO₆八面体共享顶点、与五个FeO₆八面体共享顶点、与四个BiO₁₂立方八面体共享面，共享顶点的八面体倾斜角范围为0–4°，Fe–O键长分布在1.95–2.06 Å范围内；第三个Fe²⁺·⁷⁵位点中，Fe²⁺·⁷⁵与六个O²⁻原子键合形成FeO₆八面体，该八面体与一个BiO₆八面体共享顶点、与五个FeO₆八面体共享顶点、与四个BiO₁₂立方八面体共享面，共享顶点的八面体倾斜角范围为0–3°，Fe–O键长分布在1.94–2.35 Å范围内；第四个Fe²⁺·⁷⁵位点中，Fe²⁺·⁷⁵与六个O²⁻原子键合形成FeO₆八面体，该八面体与一个BiO₆八面体共享顶点、与五个FeO₆八面体共享顶点、与四个BiO₁₂立方八面体共享面，共享顶点的八面体倾斜角范围为0–3°，Fe–O键长分布在1.94–2.31 Å范围内。Pb²⁺与六个O²⁻原子键合形成PbO₆八面体，该八面体与一个FeO₆八面体共享顶点、与四个等价的PbO₆八面体共享顶点、与八个BiO₆八面体共享边，共享顶点的八面体倾斜角范围为0–3°，Pb–O键长分布在2.32–2.82 Å范围内。存在五个不等价的Bi³⁺位点：第一个Bi³⁺位点中，Bi³⁺与六个O²⁻原子键合形成BiO₆八面体，该八面体与一个FeO₆八面体共享顶点、与四个等价的BiO₆八面体共享顶点、与四个等价的PbO₆八面体共享边、与四个BiO₆八面体共享边，共享顶点的八面体倾斜角范围为0–3°，Bi–O键长分布在2.17–2.75 Å范围内；第二个Bi³⁺位点中，Bi³⁺与六个O²⁻原子键合形成BiO₆八面体，该八面体与一个FeO₆八面体共享顶点、与四个等价的BiO₆八面体共享顶点、与两个等价的PbO₆八面体共享边、与六个BiO₆八面体共享边，共享顶点的八面体倾斜角范围为0–4°，Bi–O键长分布在2.15–2.81 Å范围内；第三个Bi³⁺位点中，Bi³⁺与六个O²⁻原子键合形成BiO₆八面体，该八面体与一个FeO₆八面体共享顶点、与四个等价的BiO₆八面体共享顶点、与两个等价的PbO₆八面体共享边、与六个BiO₆八面体共享边，共享顶点的八面体倾斜角范围为0–4°，Bi–O键长分布在2.14–2.81 Å范围内；第四个Bi³⁺位点中，Bi³⁺与十二个O²⁻原子键合形成BiO₁₂立方八面体，该立方八面体与四个等价的BiO₁₂立方八面体共享顶点、与四个等价的BiO₁₂立方八面体共享面、与八个FeO₆八面体共享面，存在八种较短的Bi–O键（2.74 Å）和四种较长的Bi–O键（2.82 Å）；第五个Bi³⁺位点中，Bi³⁺与十二个O²⁻原子键合形成BiO₁₂立方八面体，该立方八面体与四个等价的BiO₁₂立方八面体共享顶点、与四个等价的BiO₁₂立方八面体共享面、与八个FeO₆八面体共享面，Bi–O键长分布在2.69–2.87 Å范围内。存在十二个不等价的O²⁻位点：第一个O²⁻位点中，O²⁻与四个Sr²⁺、一个Fe²⁺·⁷⁵和一个Bi³⁺原子键合形成扭曲的OSr₄FeBi八面体，该八面体与五个OSrBi₅八面体共享顶点、与八个OSr₄FePb八面体共享边，共享顶点的八面体倾斜角范围为0–20°；第二个O²⁻位点中，O²⁻与四个Sr²⁺、一个Fe²⁺·⁷⁵和一个Pb²⁺原子键合形成扭曲的OSr₄FePb八面体，该八面体与五个OSrBi₄Pb八面体共享顶点、与八个OSr₄FeBi八面体共享边，共享顶点的八面体倾斜角范围为0–14°；第三个O²⁻位点中，O²⁻与四个Sr²⁺、一个Fe²⁺·⁷⁵和一个Bi³⁺原子键合形成扭曲的OSr₄FeBi八面体，该八面体与五个OSrBi₃Pb₂八面体共享顶点、与八个OSrBi₅八面体共享边，共享顶点的八面体倾斜角范围为0–22°；第四个O²⁻位点中，O²⁻与四个Sr²⁺、一个Fe²⁺·⁷⁵和一个Bi³⁺原子键合形成扭曲的OSr₄FeBi八面体，该八面体与五个OSrBi₃Pb₂八面体共享顶点、与八个OSrBi₅八面体共享边，共享顶点的八面体倾斜角范围为0–22°；第五个O²⁻位点中，O²⁻以扭曲的线性几何结构与两个Fe²⁺·⁷⁵和四个Bi³⁺原子键合；第六个O²⁻位点中，O²⁻以扭曲的线性几何结构与两个Fe²⁺·⁷⁵和四个Bi³⁺原子键合；第七个O²⁻位点中，O²⁻以扭曲的线性几何结构与两个Sr²⁺、两个Fe²⁺·⁷⁵和两个Bi³⁺原子键合；第八个O²⁻位点中，O²⁻以二配位几何结构与两个Sr²⁺、两个Fe²⁺·⁷⁵和两个Bi³⁺原子键合；第九个O²⁻位点中，O²⁻与一个Sr²⁺和五个Bi³⁺原子键合形成OSrBi₅八面体，该八面体与五个OSrBi₅八面体共享顶点、与十二个OSrBi₄Pb八面体共享边，共享顶点的八面体倾斜角范围为0–1°；第十个O²⁻位点中，O²⁻与一个Sr²⁺、一个Pb²⁺和四个Bi³⁺原子键合形成OSrBi₄Pb八面体，该八面体与五个OSrBi₄Pb八面体共享顶点、与十二个OSrBi₅八面体共享边，共享顶点的八面体倾斜角范围为0–4°；第十一个O²⁻位点中，O²⁻与一个Sr²⁺、两个等价的Pb²⁺和三个Bi³⁺原子键合形成OSrBi₃Pb₂八面体，该八面体与五个OSrBi₃Pb₂八面体共享顶点、与十二个OSrBi₅八面体共享边，共享顶点的八面体倾斜角范围为0–3°；第十二个O²⁻位点中，O²⁻与一个Sr²⁺、两个等价的Pb²⁺和三个Bi³⁺原子键合形成OSrBi₃Pb₂八面体，该八面体与五个OSrBi₃Pb₂八面体共享顶点、与十二个OSrBi₅八面体共享边，共享顶点的八面体倾斜角范围为0–3°。