Materials Data on Cr4CoCuS8 by Materials Project

Cr4CoCuS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Cr–S bond lengths. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.22 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.26 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 equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.

Cr₄CoCuS₈为尖晶石衍生结构，结晶于立方晶系F-43m空间群（cubic F-43m space group）。该结构为三维结构。三价铬离子（Cr³+）与六个二价硫离子（S²-）配位形成CrS₆八面体（CrS6 octahedra），该八面体与三个等价的CoS₄四面体（CoS4 tetrahedra）、三个等价的CuS₄四面体（CuS4 tetrahedra）共顶点，同时与六个等价的CrS₆八面体共边。Cr—S键存在两组键长：三个较短键长为2.37 Å，三个较长键长为2.41 Å。二价钴离子（Co²+）与四个等价的S²-配位形成CoS₄四面体，该四面体与十二个等价的CrS₆八面体共顶点，共顶点八面体的倾斜角为57°，所有Co—S键长均为2.22 Å。二价铜离子（Cu²+）与四个等价的S²-配位形成CuS₄四面体，该四面体与十二个等价的CrS₆八面体共顶点，共顶点八面体的倾斜角为57°，所有Cu—S键长均为2.26 Å。体系中存在两个不等价的S²-位点：在第一个S²-位点中，S²-以畸变的矩形跷跷板状配位几何与三个等价的Cr³+以及一个Co²+原子配位；在第二个S²-位点中，S²-以畸变的矩形跷跷板状配位几何与三个等价的Cr³+以及一个Cu²+原子配位。