Materials Data on Cr4InAgS8 by Materials Project

Cr4AgInS8 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 AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.47 Å) Cr–S bond lengths. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ag–S bond lengths are 2.50 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with three equivalent SCr3In tetrahedra, corners with nine equivalent SCr3Ag trigonal pyramids, and edges with three equivalent SCr3In tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted SCr3Ag trigonal pyramids that share corners with nine equivalent SCr3In tetrahedra, corners with three equivalent SCr3Ag trigonal pyramids, and edges with three equivalent SCr3Ag trigonal pyramids.

Cr4AgInS8具有尖晶石衍生结构（spinel-derived structure），结晶于立方F-43m空间群。该结构为三维结构。Cr³⁺与六个S²⁻原子键合形成CrS₆八面体（CrS₆ octahedra），这些八面体与三个等价的AgS₄四面体（AgS₄ tetrahedra）共享顶点，与三个等价的InS₄四面体（InS₄ tetrahedra）共享顶点，并与六个等价的CrS₆八面体共享边。Cr–S键长存在三种较短的（2.38 Å）和三种较长的（2.47 Å）。Ag⁺与四个等价的S²⁻原子键合形成AgS₄四面体，这些四面体与十二个等价的CrS₆八面体共享顶点，共享顶点的八面体倾斜角为59°。所有Ag–S键长均为2.50 Å。In³⁺与四个等价的S²⁻原子键合形成InS₄四面体，这些四面体与十二个等价的CrS₆八面体共享顶点，共享顶点的八面体倾斜角为61°。存在两个不等价的S²⁻位点：在第一个S²⁻位点中，S²⁻与三个等价的Cr³⁺和一个In³⁺原子键合，形成扭曲的SCr₃In四面体，这些四面体与三个等价的SCr₃In四面体共享顶点，与九个等价的SCr₃Ag三角锥（SCr₃Ag trigonal pyramids）共享顶点，并与三个等价的SCr₃In四面体共享边；在第二个S²⁻位点中，S²⁻与三个等价的Cr³⁺和一个Ag⁺原子键合，形成扭曲的SCr₃Ag三角锥，这些三角锥与九个等价的SCr₃In四面体共享顶点，与三个等价的SCr₃Ag三角锥共享顶点，并与三个等价的SCr₃Ag三角锥共享边。