Materials Data on Pr3InFeS7 by Materials Project

Pr3FeInS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.12 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.12 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.12 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.50–2.57 Å. In3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.43–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3In tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the second S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3In tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the third S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3In tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three Pr3+ and one In3+ atom to form corner-sharing SPr3In tetrahedra.

Pr₃FeInS₇晶体属于单斜晶系P2₁空间群，其结构为三维骨架结构。存在三个非等价的Pr³+配位位点。在第一个Pr³+位点中，Pr³+采取七配位构型，与七个S²-离子成键，Pr-S键的键长分布范围为2.85~3.12 Å。在第二个Pr³+位点中，Pr³+采取七配位构型，与七个S²-离子成键，Pr-S键的键长分布范围为2.85~3.12 Å。在第三个Pr³+位点中，Pr³+采取七配位构型，与七个S²-离子成键，Pr-S键的键长分布范围为2.85~3.12 Å。Fe²+与六个S²-离子配位形成共面连接的FeS₆八面体，Fe-S键的键长分布范围为2.50~2.57 Å。In³+采取四面体配位构型，与四个S²-离子成键，In-S键的键长分布范围为2.43~2.48 Å。存在七个非等价的S²-配位位点。在第一个S²-位点中，S²-与三个Pr³+和两个等价的Fe²+离子成键，形成畸变的SPr₃Fe₂四方锥配位多面体，该多面体分别与两个等价的SPr₃Fe₂四方锥共顶点、与三个等价的SPr₃In四面体共顶点、与四个SPr₃Fe₂四方锥共边，同时与两个SPr₃Fe₂四方锥共面。在第二个S²-位点中，S²-与三个Pr³+和两个等价的Fe²+离子成键，形成畸变的SPr₃Fe₂四方锥配位多面体，该多面体分别与两个等价的SPr₃Fe₂四方锥共顶点、与三个等价的SPr₃In四面体共顶点、与四个SPr₃Fe₂四方锥共边，同时与两个SPr₃Fe₂四方锥共面。在第三个S²-位点中，S²-与三个Pr³+和两个等价的Fe²+离子成键，形成畸变的SPr₃Fe₂四方锥配位多面体，该多面体分别与两个等价的SPr₃Fe₂四方锥共顶点、与三个等价的SPr₃In四面体共顶点、与四个SPr₃Fe₂四方锥共边，同时与两个SPr₃Fe₂四方锥共面。在第四个S²-位点中，S²-采取畸变的矩形跷跷板构型，与三个Pr³+和一个In³+原子成键。在第五个S²-位点中，S²-采取畸变的矩形跷跷板构型，与三个Pr³+和一个In³+原子成键。在第六个S²-位点中，S²-采取畸变的矩形跷跷板构型，与三个Pr³+和一个In³+原子成键。在第七个S²-位点中，S²-与三个Pr³+和一个In³+原子成键，形成共顶点连接的SPr₃In四面体。