Materials Data on Sm2Fe2O5 by Materials Project

Sm2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.81 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.36 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OSm2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms.

Sm2Fe2O5结晶于三斜晶系P1空间群。其晶体结构为三维骨架结构。体系内存在两个不等价的Sm³⁺位点。在第一个Sm³⁺位点中，Sm³⁺以六配位几何构型与六个O²⁻原子成键，Sm-O键的键长分布范围为2.27~2.63 Å。在第二个Sm³⁺位点中，Sm³⁺同样采取六配位几何构型与六个O²⁻原子成键，其Sm-O键的键长分布范围为2.25~2.81 Å。体系内存在两个不等价的Fe²⁺位点。在第一个Fe²⁺位点中，Fe²⁺与五个O²⁻原子成键，形成畸变的共顶点FeO5三角双锥结构，Fe-O键的键长分布范围为1.97~2.36 Å。在第二个Fe²⁺位点中，Fe²⁺与五个O²⁻原子成键，形成共顶点FeO5三角双锥结构，Fe-O键的键长分布范围为2.05~2.19 Å。体系内存在五个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与两个等价的Sm³⁺及两个等价的Fe²⁺原子成键。在第二个O²⁻位点中，O²⁻与两个等价的Sm³⁺及两个等价的Fe²⁺原子成键，形成畸变的共顶点OSm2Fe2三角锥结构。在第三个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与两个等价的Sm³⁺及两个Fe²⁺原子成键。在第四个O²⁻位点中，O²⁻以六配位几何构型与四个Sm³⁺及两个等价的Fe²⁺原子成键。在第五个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与两个等价的Sm³⁺及两个等价的Fe²⁺原子成键。