Materials Data on Mg5Ti by Materials Project

Mg5Ti crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are three shorter (3.11 Å) and two longer (3.20 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg9Ti3 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg9Ti3 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. Both Mg–Ti bond lengths are 3.18 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, and faces with twenty MgMg10Ti2 cuboctahedra.

五镁化钛（Mg₅Ti）结晶于三方晶系R32空间群。其晶体结构为三维空间结构。该晶体中存在4个不等价的镁晶位。在第一个镁晶位中，镁原子与10个镁原子及2个等价的钛原子成键，形成MgMg₁₀Ti₂立方八面体配位多面体；该多面体与18个MgMg₁₀Ti₂立方八面体共享顶点，与4个等价的TiMg₁₂立方八面体共享棱，与14个MgMg₁₀Ti₂立方八面体共享棱，与4个等价的TiMg₁₂立方八面体共享面，与16个MgMg₁₀Ti₂立方八面体共享面。Mg-Mg键的键长分布范围为3.08~3.20埃（Å），两条Mg-Ti键的键长均为3.18埃。在第二个镁晶位中，镁原子与9个镁原子及3个等价的钛原子成键，形成畸变的MgMg₉Ti₃立方八面体配位多面体；该多面体与6个等价的TiMg₁₂立方八面体共享顶点，与12个等价的MgMg₉Ti₃立方八面体共享顶点，与18个MgMg₁₀Ti₂立方八面体共享棱，与4个等价的TiMg₁₂立方八面体共享面，与16个MgMg₁₀Ti₂立方八面体共享面。该晶位的Mg-Mg键存在3条较短键长（3.11埃）与2条较长键长（3.20埃），所有Mg-Ti键的键长均为3.11埃。在第三个镁晶位中，镁原子与10个镁原子及2个等价的钛原子成键，形成MgMg₁₀Ti₂立方八面体配位多面体；该多面体与18个MgMg₁₀Ti₂立方八面体共享顶点，与4个等价的TiMg₁₂立方八面体共享棱，与14个MgMg₉Ti₃立方八面体共享棱，与4个等价的TiMg₁₂立方八面体共享面，与16个MgMg₁₀Ti₂立方八面体共享面。该晶位的Mg-Mg键存在4条较短键长（3.08埃）与2条较长键长（3.17埃），两条Mg-Ti键的键长均为3.18埃。在第四个镁晶位中，镁原子与10个镁原子及2个等价的钛原子成键，形成MgMg₁₀Ti₂立方八面体配位多面体；该多面体与18个MgMg₁₀Ti₂立方八面体共享顶点，与4个等价的TiMg₁₂立方八面体共享棱，与14个MgMg₉Ti₃立方八面体共享棱，与4个等价的TiMg₁₂立方八面体共享面，与16个MgMg₁₀Ti₂立方八面体共享面。Mg-Mg键的键长分布范围为3.08~3.20埃，两条Mg-Ti键的键长均为3.18埃。钛原子与12个镁原子成键，形成TiMg₁₂立方八面体配位多面体；该多面体与6个等价的TiMg₁₂立方八面体共享顶点，与12个等价的MgMg₉Ti₃立方八面体共享顶点，与6个等价的TiMg₁₂立方八面体共享棱，与12个MgMg₁₀Ti₂立方八面体共享棱，与20个MgMg₁₀Ti₂立方八面体共享面。