Materials Data on La2Fe2O5 by Materials Project

La2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.76 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Fe2+ sites. In the first 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 1.96–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OLa3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Fe2+ atoms.

La₂Fe₂O₅ 属于三斜晶系P1空间群（triclinic P1 space group），其晶体结构为三维骨架结构。体系中存在两个非等价的La³+（镧离子）位点：在第一个La³+位点中，La³+以体心立方配位环境与8个O²-（氧离子）成键，La-O键的键长分布范围为2.51~2.76 Å；在第二个La³+位点中，La³+为四配位配位环境，与4个O²-成键，La-O键键长分布范围为2.33~2.64 Å。体系中存在两个非等价的Fe²+（亚铁离子）位点：在第一个Fe²+位点中，Fe²+与5个O²-成键，形成共顶点的FeO₅三角双锥结构，Fe-O键键长分布范围为1.96~2.18 Å；在第二个Fe²+位点中，Fe²+与5个O²-成键，形成共顶点的FeO₅四方锥结构，Fe-O键键长分布范围为2.02~2.08 Å。体系中存在五个非等价的O²-位点：在第一个O²-位点中，O²-为五配位配位环境，与3个La³+以及2个等价的Fe²+成键；在第二个O²-位点中，O²-与3个La³+以及2个等价的Fe²+成键，形成畸变的共顶点OLa₃Fe₂三角双锥结构；在第三个O²-位点中，O²-处于畸变的跷跷板型配位环境，与2个等价的La³+以及2个Fe²+成键；在第四个O²-位点中，O²-为四配位配位环境，与2个等价的La³+以及2个等价的Fe²+成键；在第五个O²-位点中，O²-处于畸变的跷跷板型配位环境，与2个等价的La³+以及2个等价的Fe²+成键。