Materials Data on Pr3AlFeS7 by Materials Project

Pr3FeAlS7 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 2.86–3.04 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 2.86–3.01 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 2.86–3.03 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 2.49–2.62 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Pr3+ and one Al3+ atom.

Pr3FeAlS7晶体属于单斜晶系P2₁空间群，其晶体结构为三维框架结构。存在三个不等价的Pr³+配位位点：在第一个Pr³+位点中，Pr³+以七配位几何构型与七个S²-离子成键，Pr–S键的键长分布范围为2.86~3.04 Å；在第二个Pr³+位点中，Pr³+同样以七配位几何构型与七个S²-离子成键，Pr–S键的键长分布范围为2.86~3.01 Å；在第三个Pr³+位点中，Pr³+仍以七配位几何构型与七个S²-离子成键，Pr–S键的键长分布范围为2.86~3.03 Å。Fe²+与六个S²-离子配位形成共面连接的FeS₆八面体单元，Fe–S键的键长分布范围为2.49~2.62 Å。Al³+以四面体几何构型与四个S²-离子成键，Al–S键的键长分布范围为2.22~2.26 Å。存在七个不等价的S²-配位位点：在第一个S²-位点中，S²-以五配位几何构型与三个Pr³+和两个等价的Fe²+原子成键；在第二个S²-位点中，S²-以五配位几何构型与三个Pr³+和两个等价的Fe²+原子成键；在第三个S²-位点中，S²-以五配位几何构型与三个Pr³+和两个等价的Fe²+原子成键；在第四个S²-位点中，S²-以畸变矩形跷跷板状几何构型与三个Pr³+和一个Al³+原子成键；在第五个S²-位点中，S²-以畸变矩形跷跷板状几何构型与三个Pr³+和一个Al³+原子成键；在第六个S²-位点中，S²-以畸变矩形跷跷板状几何构型与三个Pr³+和一个Al³+原子成键；在第七个S²-位点中，S²-以畸变四面体几何构型与三个Pr³+和一个Al³+原子成键。