Materials Data on Li2MgCl4 by Materials Project

Li2MgCl4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six equivalent LiCl6 octahedra and corners with six equivalent MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four equivalent MgCl6 octahedra. There are four shorter (2.57 Å) and two longer (2.59 Å) Li–Cl bond lengths. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mg2+ atom.

Li₂MgCl₄ 呈类尖晶石结构（Spinel-like structure），结晶于正交晶系Imma空间群（orthorhombic Imma space group）。该结构为三维网状结构。存在两个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与四个Cl⁻原子成键，形成LiCl₄四面体（LiCl₄ tetrahedra），该四面体分别与六个等价的LiCl₆八面体（LiCl₆ octahedra）和六个等价的MgCl₆八面体（MgCl₆ octahedra）通过共顶点相连。共顶点八面体的倾斜角介于56°至58°之间。该位点存在两个较短的Li–Cl键长（2.38 Å）与两个较长的Li–Cl键长（2.45 Å）。在第二个Li⁺位点中，Li⁺与六个Cl⁻原子成键，形成LiCl₆八面体，该八面体分别与六个等价的LiCl₄四面体共顶点、与两个等价的LiCl₆八面体共棱、与四个等价的MgCl₆八面体共棱。该位点存在四个较短的Li–Cl键长（2.57 Å）与两个较长的Li–Cl键长（2.59 Å）。Mg²⁺与六个Cl⁻原子成键，形成MgCl₆八面体，该八面体分别与六个等价的LiCl₄四面体共顶点、与两个等价的MgCl₆八面体共棱、与四个等价的LiCl₆八面体共棱。该位点存在两个较短的Mg–Cl键长（2.49 Å）与四个较长的Mg–Cl键长（2.55 Å）。存在两个不等价的Cl⁻位点。在第一个Cl⁻位点中，Cl⁻以畸变矩形跷跷板状几何构型与两个Li⁺以及两个等价的Mg²⁺原子成键。在第二个Cl⁻位点中，Cl⁻以畸变矩形跷跷板状几何构型与三个Li⁺以及一个Mg²⁺原子成键。