Materials Data on Pr6Mn(GeS7)2 by Materials Project

Pr6Mn(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.19 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Mn–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom.Pr₆Mn(GeS₇)₂结晶于三方晶系P3空间群。其晶体结构为三维网状结构。存在两个不等价的Pr³+晶位：在第一个Pr³+晶位中，Pr³+以八配位几何与8个S²-原子成键，Pr–S键长分布范围为2.79~3.35 Å。在第二个Pr³+晶位中，Pr³+同样以八配位几何与8个S²-原子成键，Pr–S键长分布范围为2.79~3.19 Å。Mn²+以八面体配位几何与6个S²-原子成键，其Mn–S键长包含3条2.47 Å的短键与3条2.48 Å的长键。存在两个不等价的Ge⁴+晶位：在第一个Ge⁴+晶位中，Ge⁴+以四面体配位几何与4个S²-原子成键，Ge–S键长包含1条2.19 Å的短键与3条2.24 Å的长键；在第二个Ge⁴+晶位中，Ge⁴+同样以四面体配位几何与4个S²-原子成键，Ge–S键长同样包含1条2.19 Å的短键与3条2.24 Å的长键。存在六个不等价的S²-晶位：在第一个S²-晶位中，S²-以畸变矩形跷跷板状配位几何与3个Pr³+及1个Ge⁴+原子成键；第二个S²-晶位与第一个完全一致，同样为与3个Pr³+、1个Ge⁴+成键的畸变矩形跷跷板状配位几何。在第三个S²-晶位中，S²-以畸变四面体配位几何与3个等价的Pr³+及1个Ge⁴+原子成键；第四个S²-晶位与第三个完全一致。在第五个S²-晶位中，S²-以五配位几何与4个Pr³+及1个Mn²+原子成键；第六个S²-晶位与第五个完全一致。