Materials Data on Nd4NiS7 by Materials Project

Nd4NiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.75–3.15 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.78 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the second S2- site, S2- is bonded to four Nd3+ atoms to form corner-sharing SNd4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SNd3Ni2 square pyramids that share corners with two equivalent SNd3Ni2 square pyramids, corners with three equivalent SNd4 tetrahedra, edges with four equivalent SNd3Ni2 square pyramids, and faces with two equivalent SNd3Ni2 square pyramids.Nd₄NiS₇结晶于六方晶系P6₃空间群（hexagonal P6₃），其结构为三维骨架。体系中存在两个不等价的三价钕（Nd³+）占位位点：在第一个Nd³+位点中，三价钕以畸变矩形跷跷板状配位几何与四个二价硫（S²-）原子成键，其Nd-S键长包含1个较短键长（2.66 Å）与3个较长键长（2.69 Å）；在第二个Nd³+位点中，三价钕以7配位几何与7个S²-原子成键，该位点的Nd-S键距分布范围为2.75~3.15 Å。二价镍（Ni²+）与6个等价的S²-原子成键，形成共面的NiS₆八面体（octahedra），其Ni-S键长包含3个较短键长（2.39 Å）与3个较长键长（2.78 Å）。体系中存在三个不等价的S²-占位位点：在第一个S²-位点中，二价硫以畸变矩形跷跷板状配位几何与4个Nd³+原子成键；在第二个S²-位点中，二价硫与4个Nd³+原子成键，形成共顶的SNd₄四面体（tetrahedra）；在第三个S²-位点中，二价硫与3个等价的Nd³+及2个等价的Ni²+原子成键，形成畸变SNd₃Ni₂四方锥（square pyramids），该类四方锥会与2个等价的SNd₃Ni₂四方锥共顶、与3个等价的SNd₄四面体共顶、与4个等价的SNd₃Ni₂四方锥共边，同时与2个等价的SNd₃Ni₂四方锥共面。