Materials Data on Dy3CuSnS7 by Materials Project

Dy3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.11 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.40 Å) and three longer (2.42 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 Dy3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Cu1+ atom.

Dy₃CuSnS₇晶体结晶于六方晶系P6₃空间群（hexagonal P6₃ space group），其晶体结构为三维骨架结构。三价镝离子（Dy³+）以七配位几何构型与7个二价硫离子（S²-）成键，Dy-S键的键长分布范围为2.72~3.11 Å。一价铜离子（Cu+）以平面三角形配位构型与3个等价的二价硫离子成键，所有Cu-S键的键长均为2.23 Å。四价锡离子（Sn⁴+）以四面体配位构型与4个二价硫离子成键，其Sn-S键包含1条较短键长（2.40 Å）与3条较长键长（2.42 Å）。该晶体中存在3种不等价的二价硫离子位点：在第一种二价硫离子位点中，二价硫离子以四面体配位构型与3个等价的三价镝离子及1个四价锡离子成键；在第二种二价硫离子位点中，二价硫离子以畸变矩形跷跷板型配位几何与3个等价的三价镝离子及1个四价锡离子成键；在第三种二价硫离子位点中，二价硫离子以四配位构型与3个等价的三价镝离子及1个一价铜离子成键。