Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with eighteen equivalent YbYb9Mg3 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve equivalent YbYb10Mg2 cuboctahedra, faces with two equivalent MgYb12 cuboctahedra, and faces with eighteen YbYb9Mg3 cuboctahedra. There are six shorter (3.71 Å) and six longer (3.73 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form YbYb9Mg3 cuboctahedra that share corners with nine equivalent MgYb12 cuboctahedra, corners with nine equivalent YbYb9Mg3 cuboctahedra, edges with eighteen YbYb9Mg3 cuboctahedra, faces with three equivalent MgYb12 cuboctahedra, and faces with seventeen YbYb9Mg3 cuboctahedra. There are three shorter (3.73 Å) and six longer (3.76 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen equivalent YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb9Mg3 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb9Mg3 cuboctahedra. There are two shorter (3.62 Å) and four longer (3.79 Å) Yb–Yb bond lengths.

MgYb₅晶体属于六方晶系P-62m空间群，其结构为三维结构。Mg原子与12个Yb原子成键，形成MgYb₁₂立方八面体（cuboctahedra）；该立方八面体与18个等价的YbYb₉Mg₃立方八面体共享顶角，与6个等价的MgYb₁₂立方八面体共享棱，与12个等价的YbYb₁₀Mg₂立方八面体共享棱，与2个等价的MgYb₁₂立方八面体共享面，同时与18个YbYb₉Mg₃立方八面体共享面。Mg-Yb键长分为两类：6个较短键长为3.71 Å，6个较长键长为3.73 Å。体系中存在两个不等价的Yb原子位点。在第一个Yb位点中，Yb原子与3个等价的Mg原子以及9个Yb原子成键，形成YbYb₉Mg₃立方八面体；该立方八面体与9个等价的MgYb₁₂立方八面体共享顶角，与9个等价的YbYb₉Mg₃立方八面体共享顶角，与18个YbYb₉Mg₃立方八面体共享棱，与3个等价的MgYb₁₂立方八面体共享面，同时与17个YbYb₉Mg₃立方八面体共享面。该位点的Yb-Yb键长分为两类：3个较短键长为3.73 Å，6个较长键长为3.76 Å。在第二个Yb位点中，Yb原子与2个等价的Mg原子以及10个Yb原子成键，形成YbYb₁₀Mg₂立方八面体；该立方八面体与18个等价的YbYb₁₀Mg₂立方八面体共享顶角，与4个等价的MgYb₁₂立方八面体共享棱，与14个YbYb₉Mg₃立方八面体共享棱，与4个等价的MgYb₁₂立方八面体共享面，同时与16个YbYb₉Mg₃立方八面体共享面。该位点的Yb-Yb键长分为两类：2个较短键长为3.62 Å，4个较长键长为3.79 Å。