Materials Data on Nd6Ge3S14 by Materials Project

Nd6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.15 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.12 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.69 Å) and three longer (2.72 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 Nd3+ and one Ge+3.33+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom.Nd₆Ge₃S₁₄ 结晶于三方晶系P3空间群，其晶体结构为三维框架结构。体系中存在两个不等价的Nd³⁺配位位点：在第一个Nd³⁺位点中，Nd³⁺以八配位几何构型与八个S²⁻原子成键，Nd-S键的键长分布范围为2.88~3.15埃；在第二个Nd³⁺位点中，Nd³⁺同样以八配位几何构型与八个S²⁻原子成键，该位点的Nd-S键键长分布范围为2.87~3.12埃。体系中存在三个不等价的Ge⁺3.33+配位位点：在第一个Ge⁺3.33+位点中，Ge⁺3.33+以四面体几何构型与四个S²⁻原子成键，其Ge-S键包含1条较短键长（2.20埃）与3条较长键长（2.25埃）；在第二个Ge⁺3.33+位点中，Ge⁺3.33+同样以四面体几何构型与四个S²⁻原子成键，且Ge-S键同样包含1条2.20埃的短键与3条2.25埃的长键；在第三个Ge⁺3.33+位点中，Ge⁺3.33+以八面体几何构型与六个S²⁻原子成键，其Ge-S键包含3条较短键长（2.69埃）与3条较长键长（2.72埃）。体系中存在六个不等价的S²⁻配位位点：在第一个S²⁻位点中，S²⁻以畸变矩形跷跷板型几何构型与3个Nd³⁺和1个Ge⁺3.33+原子成键；第二个S²⁻位点的配位环境与第一个完全一致；在第三个S²⁻位点中，S²⁻以畸变四面体几何构型与3个等价的Nd³⁺及1个Ge⁺3.33+原子成键，第四个S²⁻位点的配位环境与第三个一致；在第五个S²⁻位点中，S²⁻以五配位几何构型与4个Nd³⁺及1个Ge⁺3.33+原子成键，第六个S²⁻位点的配位环境与第五个一致。