Materials Data on Cr8Co3NiS16 by Materials Project

Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.40 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.40 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Co–S bond lengths are 2.20 Å. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.18 Å) and two longer (2.19 Å) Co–S bond lengths. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–S bond lengths are 2.20 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom.

Cr₈Co₃NiS₁₆为尖晶石衍生结构（Spinel-derived），结晶于四方晶系P-4m2空间群，整体为三维晶体结构。该结构包含两个不等价的Cr³+位点：在第一个Cr³+位点中，Cr³+与六个S²-原子配位形成CrS₆八面体，该八面体与两个等价的NiS₄四面体共顶角、与四个CoS₄四面体共顶角，同时与六个CrS₆八面体共边，Cr–S键的键长分布范围为2.38~2.40 Å；在第二个Cr³+位点中，Cr³+同样与六个S²-原子配位形成CrS₆八面体，该八面体与一个NiS₄四面体共顶角、与五个CoS₄四面体共顶角，且与六个CrS₆八面体共边，其Cr–S键长同样分布于2.38~2.40 Å区间。该结构包含两个不等价的Co²+位点：在第一个Co²+位点中，Co²+与四个等价的S²-原子配位形成CoS₄四面体，该四面体与十二个CrS₆八面体共顶角，共顶角八面体倾斜角为56°，所有Co–S键长均为2.20 Å；在第二个Co²+位点中，Co²+与四个S²-原子配位形成CoS₄四面体，该四面体同样与十二个CrS₆八面体共顶角，共顶角八面体倾斜角为56°，其Co–S键长分为两组，两个较短键长为2.18 Å，两个较长键长为2.19 Å。Ni²+与四个等价的S²-原子配位形成NiS₄四面体，该四面体与十二个CrS₆八面体共顶角，共顶角八面体倾斜角为57°，所有Ni–S键长均为2.20 Å。该结构包含四个不等价的S²-位点：在第一个S²-位点中，S²-以畸变矩形跷跷板型配位构型与三个Cr³+及一个Ni²+原子相连；在第二个S²-位点中，S²-以畸变矩形跷跷板型配位构型与三个Cr³+及一个Co²+原子相连；在第三个S²-位点中，S²-以畸变矩形跷跷板型配位构型与三个等价的Cr³+及一个Co²+原子相连；在第四个S²-位点中，S²-以畸变矩形跷跷板型配位构型与三个等价的Cr³+及一个Co²+原子相连。