Materials Data on BaSr4(FeO2)5 by Materials Project

BaSr4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.69 Å) Sr–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

BaSr₄(FeO₂)₅晶体属于四方晶系P4/mmm空间群，其晶体结构为三维骨架结构。Ba²⁺以体心立方配位几何与8个等价的O²⁻原子成键，所有Ba–O键长均为2.82 Å。体系中存在两个不等价的Sr²⁺配位位点：在第一个Sr²⁺位点中，Sr²⁺以体心立方配位几何与8个O²⁻原子成键，其中存在4条较短的Sr–O键（2.65 Å）与4条较长的Sr–O键（2.69 Å）；在第二个Sr²⁺位点中，Sr²⁺同样以体心立方配位几何与8个O²⁻原子成键，其中存在4条较短的Sr–O键（2.68 Å）与4条较长的Sr–O键（2.69 Å）。体系中存在三个不等价的Fe²⁺配位位点：在第一个Fe²⁺位点中，Fe²⁺以矩形跷跷板型配位几何与4个等价的O²⁻原子成键，所有Fe–O键长均为2.04 Å；在第二个Fe²⁺位点中，Fe²⁺同样以矩形跷跷板型配位几何与4个等价的O²⁻原子成键，所有Fe–O键长均为2.04 Å；在第三个Fe²⁺位点中，Fe²⁺以平面正方形配位几何与4个等价的O²⁻原子成键，所有Fe–O键长均为2.04 Å。体系中存在三个不等价的O²⁻配位位点：在第一个O²⁻位点中，O²⁻分别与2个等价的Ba²⁺、2个等价的Sr²⁺以及2个等价的Fe²⁺成键，形成兼具畸变共边、共顶点与共面特征的OBa₂Sr₂Fe₂八面体，该类共顶点八面体的倾斜角范围为0~65°；在第二个O²⁻位点中，O²⁻与4个Sr²⁺以及2个等价的Fe²⁺成键，形成OSr₄Fe₂八面体，该八面体与14个OBa₂Sr₂Fe₂八面体共顶点、与4个OBa₂Sr₂Fe₂八面体共边，同时与4个等价的OSr₄Fe₂八面体共面，其共顶点八面体的倾斜角范围为0~65°；在第三个O²⁻位点中，O²⁻与4个等价的Sr²⁺以及2个等价的Fe²⁺成键，形成兼具共边、共顶点与共面特征的OSr₄Fe₂八面体，其共顶点八面体的倾斜角范围为0~65°。