Materials Data on Mg2Ga by Materials Project

Mg2Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg4Ga2 cuboctahedra, edges with fifteen MgMg6Ga6 cuboctahedra, and faces with six equivalent MgMg6Ga6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.23 Å. There are two shorter (2.96 Å) and four longer (3.06 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to four equivalent Mg and two equivalent Ga atoms to form a mixture of distorted corner and edge-sharing MgMg4Ga2 cuboctahedra. Both Mg–Ga bond lengths are 2.96 Å. Ga is bonded in a 12-coordinate geometry to eight Mg atoms.

Mg₂Ga结晶于正交晶系Cmcm空间群（orthorhombic Cmcm space group）。该晶体结构为三维框架结构。体系中存在两个不等价的Mg原子位点：在第一个Mg位点中，Mg原子与6个Mg原子及6个等价的Ga原子成键，形成畸变的MgMg₆Ga₆立方八面体（cuboctahedra）；该立方八面体与12个MgMg₄Ga₂立方八面体共享顶点、与15个MgMg₆Ga₆立方八面体共享棱、与6个等价的MgMg₆Ga₆立方八面体共享面。Mg-Mg键的键长分布范围为3.02~3.23 Å。Mg-Ga键长分为两类：2个较短键长为2.96 Å，4个较长键长为3.06 Å。在第二个Mg位点中，Mg原子与4个等价的Mg原子及2个等价的Ga原子成键，形成兼具畸变顶点共享与棱共享特征的MgMg₄Ga₂立方八面体；此处的两条Mg-Ga键长均为2.96 Å。Ga原子采用12配位几何构型，与8个Mg原子成键。