Materials Data on Cd5(S2Cl)2 by Materials Project

Cd5(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. All Cd–S bond lengths are 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the fourth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

Cd₅(S₂Cl)₂ 晶体属于三斜晶系P-1空间群，结构为三维骨架。体系中存在5个不等价的镉(II)离子（Cd²+）位点。在第一个Cd²+位点中，Cd²+采取4配位几何与4个硫离子（S²-）成键，所有Cd–S键长均为2.58 Å。在第二个Cd²+位点中，Cd²+与4个S²-成键形成畸变CdS₄三角锥配位多面体，该多面体与4个CdS₂Cl₂三角锥共享顶点，并与2个等价的CdS₄三角锥共享棱边，Cd–S键距分布范围为2.50~2.70 Å。在第三个Cd²+位点中，Cd²+与4个S²-成键形成畸变CdS₄三角锥配位多面体，该多面体与4个CdS₂Cl₂三角锥共享顶点，并与2个等价的CdS₄三角锥共享棱边，Cd–S键距分布范围为2.50~2.70 Å。在第四个Cd²+位点中，Cd²+与2个S²-和2个等价的氯离子（Cl¹-）成键形成CdS₂Cl₂三角锥配位多面体，该多面体与4个CdS₄三角锥共享顶点，并与1个CdS₂Cl₂三角锥共享一条棱边；其Cd–S键长均为2.50 Å，Cd–Cl键长分别为较短的2.60 Å与较长的2.64 Å。在第五个Cd²+位点中，Cd²+与2个S²-和2个等价的Cl¹-成键形成CdS₂Cl₂三角锥配位多面体，该多面体与4个CdS₄三角锥共享顶点，并与1个CdS₂Cl₂三角锥共享一条棱边；其Cd–S键长均为2.50 Å，Cd–Cl键长分别为较短的2.60 Å与较长的2.64 Å。体系中存在4个不等价的S²-位点，每个位点的S²-均以畸变跷跷板构型与4个Cd²+成键。体系中存在2个不等价的Cl¹-位点，每个位点的Cl¹-均以L型配位几何与2个等价的Cd²+成键。