Materials Data on Cr4CoNiS8 by Materials Project

Cr4CoNiS8 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 NiS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.39 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 2.20 Å. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–S bond lengths are 2.20 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 Ni2+ atom.

Cr4CoNiS8为尖晶石（Spinel）衍生结构，结晶于立方晶系F-43m空间群（space group），其结构为三维网状。Cr³+与6个S²-配位形成CrS6八面体（octahedra），该八面体分别与3个等价的CoS4四面体（tetrahedra）共享顶点、与3个等价的NiS4四面体共享顶点，同时与6个等价的CrS6八面体共享棱边。Cr–S键存在3条较短键长（2.38埃）与3条较长键长（2.39埃）。Co²+与4个等价的S²-配位形成CoS4四面体，该四面体与12个等价的CrS6八面体共享顶点，共享八面体倾斜角为57°，所有Co–S键长均为2.20埃。Ni²+与4个等价的S²-配位形成NiS4四面体，该四面体与12个等价的CrS6八面体共享顶点，共享八面体倾斜角为56°，所有Ni–S键长均为2.20埃。体系中存在2个不等价的S²-配位位点：在第一个S²-位点中，S²-以畸变矩形跷跷板状配位几何构型与3个等价的Cr³+及1个Co²+原子成键；在第二个S²-位点中，S²-同样以畸变矩形跷跷板状配位几何构型与3个等价的Cr³+及1个Ni²+原子成键。