Materials Data on Li2ZnCl4 by Materials Project

Li2ZnCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent LiCl6 octahedra, corners with two equivalent ZnCl4 tetrahedra, edges with four LiCl6 octahedra, and edges with two equivalent ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Li–Cl bond distances ranging from 2.56–2.64 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with eight LiCl6 octahedra, corners with four equivalent ZnCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and an edgeedge with one ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–Cl bond distances ranging from 2.55–2.75 Å. Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with six LiCl6 octahedra and edges with three LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Zn–Cl bond distances ranging from 2.26–2.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing ClLi3Zn trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.

氯化锌锂（Li₂ZnCl₄）具有类尖晶石结构（spinel-like），结晶于正交晶系（orthorhombic）的Pnma空间群（space group）。该结构为三维结构。体系包含两个不等价的一价锂离子（Li¹⁺）位点。在第一个Li¹⁺位点中，Li¹⁺与六个氯离子（Cl⁻）配位形成LiCl₆八面体配位多面体（octahedra），该八面体与四个等价的LiCl₆八面体共享顶点、与两个等价的ZnCl₄四面体配位多面体（tetrahedra）共享顶点，同时与四个LiCl₆八面体共享棱边、与两个等价的ZnCl₄四面体配位多面体共享棱边。顶点共享八面体的倾斜角范围为50°~54°。Li-Cl键的键长分布在2.56~2.64 Å之间。
在第二个Li¹⁺位点中，Li¹⁺与六个Cl⁻配位形成LiCl₆八面体配位多面体，该八面体与八个LiCl₆八面体共享顶点、与四个等价的ZnCl₄四面体配位多面体共享顶点，同时与两个等价的LiCl₆八面体共享棱边、与一个ZnCl₄四面体配位多面体共享棱边。顶点共享八面体的倾斜角范围为48°~54°。Li-Cl键的键长分布在2.55~2.75 Å之间。
二价锌离子（Zn²⁺）与四个Cl⁻配位形成ZnCl₄四面体配位多面体，该四面体与六个LiCl₆八面体配位多面体共享顶点、与三个LiCl₆八面体配位多面体共享棱边。顶点共享八面体的倾斜角范围为59°~63°。Zn-Cl键的键长分布在2.26~2.32 Å之间。
体系包含三个不等价的Cl⁻位点。在第一个Cl⁻位点中，Cl⁻以矩形跷跷板状几何构型与三个Li¹⁺和一个Zn²⁺配位。在第二个Cl⁻位点中，Cl⁻与三个Li¹⁺和一个Zn²⁺配位，形成畸变的顶点共享型ClLi₃Zn三角锥配位结构。在第三个Cl⁻位点中，Cl⁻以矩形跷跷板状几何构型与三个Li¹⁺和一个Zn²⁺配位。