Materials Data on Nd6Ge3Se14 by Materials Project

Nd6Ge3Se14 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 Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.28 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 Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom.

Nd₆Ge₃Se₁₄ 结晶于三方晶系（trigonal）P3空间群（space group）。其晶体结构为三维框架结构。存在两个不等价位点（inequivalent sites）的Nd³⁺阳离子。在第一个Nd³⁺位点中，Nd³⁺以八配位几何（8-coordinate geometry）构型与8个Se²⁻阴离子成键，Nd–Se键的键长分布范围为2.99~3.33 Å。在第二个Nd³⁺位点中，Nd³⁺同样以八配位几何（8-coordinate geometry）构型与8个Se²⁻阴离子成键，其Nd–Se键长分布范围为2.98~3.28 Å。
存在三个不等价位点（inequivalent sites）的平均价态为+3.33的Ge原子位点。在第一个Ge原子位点中，Ge以四面体配位几何（tetrahedral geometry）构型与4个Se²⁻阴离子成键，Ge–Se键包含1条较短键长（2.35 Å）与3条较长键长（2.41 Å）。在第二个Ge原子位点中，Ge同样以四面体配位几何（tetrahedral geometry）构型与4个Se²⁻阴离子成键，Ge–Se键同样包含1条较短键长（2.35 Å）与3条较长键长（2.41 Å）。在第三个Ge原子位点中，Ge以八面体配位几何（octahedral geometry）构型与6个Se²⁻阴离子成键，Ge–Se键包含3条较短键长（2.82 Å）与3条较长键长（2.86 Å）。
存在六个不等价位点（inequivalent sites）的Se²⁻阴离子位点。在第一个Se²⁻阴离子位点中，Se²⁻以四面体配位几何（tetrahedral geometry）构型与3个等价的Nd³⁺阳离子及1个Ge原子成键。在第二个Se²⁻阴离子位点中，Se²⁻以四面体配位几何（tetrahedral geometry）构型与3个等价的Nd³⁺阳离子及1个Ge原子成键。在第三个Se²⁻阴离子位点中，Se²⁻以畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry）构型与3个Nd³⁺阳离子及1个Ge原子成键。在第四个Se²⁻阴离子位点中，Se²⁻以畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry）构型与3个Nd³⁺阳离子及1个Ge原子成键。在第五个Se²⁻阴离子位点中，Se²⁻以五配位几何（5-coordinate geometry）构型与4个Nd³⁺阳离子及1个Ge原子成键。在第六个Se²⁻阴离子位点中，Se²⁻以五配位几何（5-coordinate geometry）构型与4个Nd³⁺阳离子及1个Ge原子成键。