Materials Data on Pr3CuSnSe7 by Materials Project

Pr3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.51 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.40 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.52 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom.

Pr3CuSnSe7结晶于六方晶系P6₃空间群。该晶体为三维结构。Pr³+以8配位几何与8个Se²-原子成键，Pr-Se键长分布范围为2.96~3.51埃。Cu+以三角平面配位几何与3个等价的Se²-原子成键，所有Cu-Se键长均为2.40埃。Sn⁴+以四面体配位几何与4个Se²-原子成键，其中存在1条较短的Sn-Se键（键长2.52埃）与3条较长的Sn-Se键（键长2.57埃）。体系中存在3种不等价的Se²-位点：在第一种Se²-位点中，Se²-以畸变矩形跷跷板型配位方式与3个等价的Pr³+和1个Sn⁴+原子成键；在第二种Se²-位点中，Se²-以四面体配位方式与3个等价的Pr³+和1个Sn⁴+原子成键；在第三种Se²-位点中，Se²-以5配位几何与4个等价的Pr³+和1个Cu+原子成键。