Materials Data on K2Sn2Hg3S8 by Materials Project

K2Hg3Sn2S8 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.46–2.91 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.32 Å) Hg–S bond lengths. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Hg2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Sn4+ atom.

K2Hg3Sn2S8晶体结晶于正交晶系（orthorhombic）的Aea2空间群，其结构为三维框架。K⁺（K1+）采用7配位几何（7-coordinate geometry）与7个S²⁻（S2-）原子成键，K–S键长分布范围为3.26~3.67 Å。体系中存在两个不等价的Hg²⁺（Hg2+）配位位点：在第一个Hg²⁺位点，Hg²⁺以跷跷板型配位几何（see-saw-like geometry）与4个S²⁻原子成键，Hg–S键长分布范围为2.46~2.91 Å；在第二个Hg²⁺位点，Hg²⁺以畸变跷跷板型配位几何（distorted see-saw-like geometry）与4个S²⁻原子成键，其中包含2条键长为2.38 Å的较短Hg–S键与2条键长为3.32 Å的较长Hg–S键。Sn⁴⁺（Sn4+）采用四面体配位几何（tetrahedral geometry）与4个S²⁻原子成键，Sn–S键长分布范围为2.38~2.47 Å。体系中存在四个不等价的S²⁻配位位点：在第一个S²⁻位点，S²⁻以4配位几何与2个等价的K⁺、1个Hg²⁺以及1个Sn⁴⁺原子成键；在第二个S²⁻位点，S²⁻以4配位几何与2个等价的K⁺、1个Hg²⁺以及1个Sn⁴⁺原子成键；在第三个S²⁻位点，S²⁻以4配位几何与1个K⁺、2个等价的Hg²⁺以及1个Sn⁴⁺原子成键；在第四个S²⁻位点，S²⁻以5配位几何与2个等价的K⁺、2个Hg²⁺以及1个Sn⁴⁺原子成键。