Materials Data on Co3Ni3S8 by Materials Project

Co3Ni3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent CoS6 octahedra and corners with nine equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.12 Å) and three longer (2.13 Å) Co–S bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Co–S bond lengths are 2.26 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Co+3.33+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Co+3.33+ and two equivalent Ni2+ atoms.

Co₃Ni₃S₈ 为尖晶石型结构（spinel-like structure），结晶于三方晶系R-3m空间群（space group）。其结构为三维骨架结构，体系中存在两个不等价的Co³.³⁺位点。在第一个Co³.³⁺位点中，Co³.³⁺与四个S²⁻原子配位，形成CoS₄四面体；该四面体与三个等价的CoS₆八面体及九个等价的NiS₆八面体共角相连，共角八面体的倾斜角范围为56°~58°。Co–S键长存在1个较短键长（2.12 Å）与3个较长键长（2.13 Å）。在第二个Co³.³⁺位点中，Co³.³⁺与六个等价的S²⁻原子配位，形成CoS₆八面体；该八面体与六个等价的CoS₄四面体共角相连，同时与六个等价的NiS₆八面体共边相连。所有Co–S键长均为2.26 Å。Ni²⁺与六个S²⁻原子配位，形成NiS₆八面体；该八面体与六个等价的CoS₄四面体共角相连，与两个等价的CoS₆八面体及四个等价的NiS₆八面体共边相连。所有Ni–S键长均为2.29 Å。体系中存在两个不等价的S²⁻位点。在第一个S²⁻位点中，S²⁻以畸变矩形跷跷板构型（distorted rectangular see-saw-like geometry）与1个Co³.³⁺及三个等价的Ni²⁺原子配位。在第二个S²⁻位点中，S²⁻以畸变矩形跷跷板构型与两个Co³.³⁺及两个等价的Ni²⁺原子配位。