Materials Data on CoAg2Sn3S8 by Materials Project

CoAg2Sn3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids and edges with six SnS6 octahedra. There are four shorter (2.35 Å) and two longer (2.43 Å) Co–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with three equivalent CoS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Ag–S bond distances ranging from 2.51–2.57 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids, edges with two equivalent CoS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.61 Å) and two longer (2.63 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids, edges with two equivalent CoS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Co2+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+, one Ag1+, and two Sn4+ atoms.

CoAg₂Sn₃S₈为尖晶石衍生结构（Spinel-derived），结晶于单斜晶系C2/m空间群。该结构为三维骨架结构。Co²⁺与六个S²⁻配位形成CoS₆八面体，该八面体与六个等价的AgS₄三角锥共享顶点，同时与六个SnS₆八面体共享棱边。Co–S键长存在两组：四个较短键长为2.35 Å，两个较长键长为2.43 Å。Ag⁺与四个S²⁻配位形成AgS₄三角锥，该三角锥与三个等价的CoS₆八面体共享顶点，同时与九个SnS₆八面体共享顶点。共享顶点的八面体倾斜角范围为47°至67°。Ag–S键距分布在2.51 Å至2.57 Å之间。存在两个非等价的Sn⁴⁺位点。在第一个Sn⁴⁺位点中，Sn⁴⁺与六个S²⁻配位形成SnS₆八面体，该八面体与六个等价的AgS₄三角锥共享顶点，与两个等价的CoS₆八面体共享棱边，同时与四个等价的SnS₆八面体共享棱边。该位点的Sn–S键长存在两组：四个较短键长为2.61 Å，两个较长键长为2.63 Å。在第二个Sn⁴⁺位点中，Sn⁴⁺与六个S²⁻配位形成SnS₆八面体，该八面体与六个等价的AgS₄三角锥共享顶点，与两个等价的CoS₆八面体共享棱边，同时与四个SnS₆八面体共享棱边。该位点的Sn–S键距分布在2.59 Å至2.63 Å之间。存在三个非等价的S²⁻位点。在第一个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与一个Co²⁺、一个Ag⁺以及两个等价的Sn⁴⁺配位。在第二个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与一个Ag⁺以及三个Sn⁴⁺配位。在第三个S²⁻位点中，S²⁻以畸变矩形跷跷板型配位几何与一个Co²⁺、一个Ag⁺以及两个Sn⁴⁺配位。