Materials Data on Ce3CuSnS7 by Materials Project

Ce3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.36 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.40 Å) and three longer (2.44 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ce3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Sn4+ atom.

Ce₃CuSnS₇晶体属于六方晶系P6₃空间群，其结构为三维框架。三价铈离子(Ce³+)以八配位几何与八个硫离子(S²⁻)成键，Ce-S键长分布范围为2.82~3.36埃。一价铜离子(Cu⁺)以平面三角配位几何与三个等价的硫离子成键，所有Cu-S键长均为2.25埃。四价锡离子(Sn⁴+)以四面体配位几何与四个硫离子成键，其中存在一条较短的Sn-S键长（2.40埃）与三条更长的Sn-S键长（2.44埃）。该晶体存在三个不等价的S²⁻位点：在第一个S²⁻位点中，S²⁻以四面体配位几何结合三个等价的Ce³+与一个Sn⁴+原子；在第二个S²⁻位点中，S²⁻以五配位几何结合四个等价的Ce³+与一个Cu⁺原子；在第三个S²⁻位点中，S²⁻以畸变的矩形跷跷板状配位几何结合三个等价的Ce³+与一个Sn⁴+原子。