Materials Data on Li2CrCl4 by Materials Project

Li2CrCl4 is Spinel-like structured and crystallizes in the monoclinic C2/c 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 CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are two shorter (2.42 Å) and two longer (2.44 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 CrCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.51–2.72 Å. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent CrCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.93 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Cr2+ atoms.

Li₂CrCl₄ 具有类尖晶石结构，结晶于单斜晶系C2/c空间群（monoclinic C2/c space group）。该结构为三维骨架，存在两个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与四个Cl⁻原子配位，形成LiCl₄四面体（tetrahedra），该四面体与六个等价的LiCl₆八面体（octahedra）及六个等价的CrCl₆八面体共顶点相连；共顶点八面体的倾斜角介于50°至64°之间，Li–Cl键长分为两组，分别为2.42 Å（较短）与2.44 Å（较长）。在第二个Li⁺位点中，Li⁺与六个Cl⁻原子配位，形成LiCl₆八面体（octahedra），该八面体与六个等价的LiCl₄四面体共顶点、与两个等价的LiCl₆八面体共边，同时与四个等价的CrCl₆八面体共边；Li–Cl键长分布范围为2.51~2.72 Å。Cr²⁺与六个Cl⁻原子配位，形成CrCl₆八面体（octahedra），该八面体与六个等价的LiCl₄四面体共顶点、与两个等价的CrCl₆八面体共边，同时与四个等价的LiCl₆八面体共边；Cr–Cl键长分布范围为2.39~2.93 Å。体系中存在两个不等价的Cl⁻位点：在第一个Cl⁻位点中，Cl⁻以矩形跷跷板型配位几何与三个Li⁺及一个Cr²⁺原子成键；在第二个Cl⁻位点中，Cl⁻以畸变矩形跷跷板型配位几何与两个Li⁺及两个等价的Cr²⁺原子成键。