Materials Data on Co3Ir by Materials Project

IrCo3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir is bonded to six equivalent Ir and six equivalent Co atoms to form IrCo6Ir6 cuboctahedra that share corners with six equivalent IrCo6Ir6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent IrCo6Ir6 cuboctahedra, edges with twelve equivalent CoCo9Ir3 cuboctahedra, faces with six equivalent IrCo6Ir6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Ir–Ir bond lengths are 2.62 Å. All Ir–Co bond lengths are 2.61 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent IrCo6Ir6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent IrCo6Ir6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.62 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Ir and nine Co atoms to form distorted CoCo9Ir3 cuboctahedra that share corners with eighteen equivalent CoCo9Ir3 cuboctahedra, edges with six equivalent IrCo6Ir6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent IrCo6Ir6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.62 Å.

IrCo3为β衍生结构，结晶于六方晶系P-6m2空间群（hexagonal P-6m2 space group）。该结构为三维周期性骨架结构。
铱（Ir）与六个等价的铱原子及六个等价的钴（Co）原子配位，形成IrCo₆Ir₆型立方八面体（cuboctahedra）；该立方八面体与六个等价的IrCo₆Ir₆型立方八面体共享顶点，与十二个等价的CoCo₁₂型立方八面体共享顶点；与六个等价的IrCo₆Ir₆型立方八面体共享棱边，与十二个等价的CoCo₉Ir₃型立方八面体共享棱边；与六个等价的IrCo₆Ir₆型立方八面体共享面，与十四个CoCo₁₂型立方八面体共享面。所有Ir-Ir键长均为2.62 Å。所有Ir-Co键长均为2.61 Å。
存在两类不等价的钴（Co）原子位点。
在第一类钴位点中，钴（Co）与十二个钴原子配位，形成CoCo₁₂型立方八面体；该立方八面体与六个等价的CoCo₁₂型立方八面体共享顶点，与十二个等价的IrCo₆Ir₆型立方八面体共享顶点；与十八个等价的CoCo₁₂型立方八面体共享棱边；与两个等价的IrCo₆Ir₆型立方八面体共享面，与十八个等价的CoCo₁₂型立方八面体共享面。该位点存在六组键长为2.47 Å的较短Co-Co键，以及六组键长为2.62 Å的较长Co-Co键。
在第二类钴位点中，钴（Co）与三个等价的铱原子及九个钴原子配位，形成畸变的CoCo₉Ir₃型立方八面体；该立方八面体与十八个等价的CoCo₉Ir₃型立方八面体共享顶点，与六个等价的IrCo₆Ir₆型立方八面体共享棱边，与十二个等价的CoCo₁₂型立方八面体共享棱边；与六个等价的IrCo₆Ir₆型立方八面体共享面，与十四个CoCo₁₂型立方八面体共享面。该位点所有Co-Co键长均为2.62 Å。