Materials Data on CrCuS2 by Materials Project

CuCrS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.33 Å) and three longer (2.39 Å) Cr–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.35 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.

CuCrS₂以三方晶系R3m空间群结晶，其结构为三维空间结构。三价铬离子（Cr³⁺）与六个二价硫离子（S²⁻）成键，形成畸变的共用棱CrS₆五角锥；Cr-S键长包含三个较短值（2.33 Å）与三个较长值（2.39 Å）。一价铜离子（Cu⁺）以矩形跷跷板式配位几何与四个S²⁻成键，其Cu-S键长包含一个较短值（2.21 Å）与三个较长值（2.35 Å）。体系内存在两种不等价的S²⁻位点：在第一种S²⁻位点中，S²⁻以六配位几何与三个等价的Cr³⁺及三个等价的Cu⁺成键；在第二种S²⁻位点中，S²⁻以矩形跷跷板式配位几何与三个等价的Cr³⁺及一个Cu⁺成键。