Materials Data on ZnHg3(SCl2)2 by Materials Project

Hg3ZnS2Cl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one S2- and three Cl1- atoms. The Hg–S bond length is 2.44 Å. There are one shorter (2.54 Å) and two longer (2.86 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one S2- and three Cl1- atoms. The Hg–S bond length is 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.54–2.88 Å. In the third Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one S2- and three Cl1- atoms. The Hg–S bond length is 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.54–2.89 Å. Zn2+ is bonded in a tetrahedral geometry to one S2- and three Cl1- atoms. The Zn–S bond length is 2.21 Å. All Zn–Cl bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Hg2+ and one Cl1- atom. The S–Cl bond length is 3.61 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Zn2+ atom.

Hg₃ZnS₂Cl₄ 结晶于单斜晶系P2₁空间群。该结构为三维结构。存在三个不等价的Hg²+位点：在第一个Hg²+位点中，Hg²+以矩形跷跷板型配位几何与1个S²-和3个Cl⁻原子配位，Hg-S键长为2.44 Å，存在1条较短的Hg-Cl键（2.54 Å）与2条较长的Hg-Cl键（2.86 Å）；在第二个Hg²+位点中，Hg²+同样以矩形跷跷板型配位几何与1个S²-和3个Cl⁻原子配位，Hg-S键长为2.45 Å，Hg-Cl键长分布范围为2.54~2.88 Å；在第三个Hg²+位点中，Hg²+以矩形跷跷板型配位几何与1个S²-和3个Cl⁻原子配位，Hg-S键长为2.45 Å，Hg-Cl键长分布范围为2.54~2.89 Å。Zn²+以四面体配位几何与1个S²-和3个Cl⁻原子配位，Zn-S键长为2.21 Å，所有Zn-Cl键长均为2.39 Å。存在两个不等价的S²-位点：在第一个S²-位点中，S²-以畸变矩形跷跷板型配位几何与3个Hg²+和1个Cl⁻原子配位，S-Cl键长为3.61 Å；在第二个S²-位点中，S²-以单键配位几何与1个Zn²+原子配位。存在四个不等价的Cl⁻位点：在第一个Cl⁻位点中，Cl⁻以畸变三角非共面配位几何与3个Hg²+和1个S²-原子配位；在第二个Cl⁻位点中，Cl⁻以1配位几何与2个Hg²+和1个Zn²+原子配位；在第三个Cl⁻位点中，Cl⁻以1配位几何与2个Hg²+和1个Zn²+原子配位；在第四个Cl⁻位点中，Cl⁻以1配位几何与2个Hg²+和1个Zn²+原子配位。