Materials Data on Mg5Cu by Materials Project

Mg5Cu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cu atoms to form distorted MgMg9Cu3 cuboctahedra that share corners with nine equivalent MgMg9Cu3 cuboctahedra, corners with nine equivalent CuMg12 cuboctahedra, edges with eighteen MgMg9Cu3 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, and faces with seventeen MgMg9Cu3 cuboctahedra. There are six shorter (3.04 Å) and three longer (3.07 Å) Mg–Mg bond lengths. All Mg–Cu bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with eighteen equivalent MgMg10Cu2 cuboctahedra, edges with four equivalent CuMg12 cuboctahedra, edges with fourteen MgMg9Cu3 cuboctahedra, faces with four equivalent CuMg12 cuboctahedra, and faces with sixteen MgMg9Cu3 cuboctahedra. There are two shorter (2.91 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.96 Å. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Cu3 cuboctahedra, edges with six equivalent CuMg12 cuboctahedra, edges with twelve equivalent MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg9Cu3 cuboctahedra.

Mg₅Cu结晶于六角P-62m空间群(space group)。其晶体结构为三维结构。体系中存在两个不等价的镁(Mg)位点。在第一个镁位点中，镁原子与九个镁原子及三个等价的铜(Cu)原子成键，形成畸变的MgMg₉Cu₃立方八面体(cuboctahedra)，该多面体分别与九个等价的MgMg₉Cu₃立方八面体共享顶点、与九个等价的CuMg₁₂立方八面体共享顶点，与十八个等价的MgMg₉Cu₃立方八面体共享棱，与三个等价的CuMg₁₂立方八面体共享面，同时与十七个等价的MgMg₉Cu₃立方八面体共享面。该位点存在两类镁-镁键长(bond lengths)：六个较短键长为3.04 Å，三个较长键长为3.07 Å；所有镁-铜键长均为3.07 Å。在第二个镁位点中，镁原子与十个镁原子及两个等价的铜原子成键，形成畸变的MgMg₁₀Cu₂立方八面体(cuboctahedra)，该多面体分别与十八个等价的MgMg₁₀Cu₂立方八面体共享顶点、与四个等价的CuMg₁₂立方八面体共享棱、与十四个等价的MgMg₉Cu₃立方八面体共享棱，与四个等价的CuMg₁₂立方八面体共享面，同时与十六个等价的MgMg₉Cu₃立方八面体共享面。该位点存在两类镁-镁键长：两个较短键长为2.91 Å，四个较长键长为3.15 Å；两种镁-铜键长均为2.96 Å。铜原子与十二个镁原子成键，形成CuMg₁₂立方八面体(cuboctahedra)，该多面体分别与十八个等价的MgMg₉Cu₃立方八面体共享顶点、与六个等价的CuMg₁₂立方八面体共享棱、与十二个等价的MgMg₁₀Cu₂立方八面体共享棱，与两个等价的CuMg₁₂立方八面体共享面，同时与十八个等价的MgMg₉Cu₃立方八面体共享面。