Materials Data on Li2ZnI4 by Materials Project

Li2ZnI4 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 I1- atoms to form LiI6 octahedra that share corners with four equivalent LiI6 octahedra, corners with two equivalent ZnI4 tetrahedra, edges with four LiI6 octahedra, and edges with two equivalent ZnI4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are four shorter (3.01 Å) and two longer (3.05 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with eight LiI6 octahedra, corners with four equivalent ZnI4 tetrahedra, edges with two equivalent LiI6 octahedra, and an edgeedge with one ZnI4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–I bond distances ranging from 2.98–3.09 Å. Zn2+ is bonded to four I1- atoms to form ZnI4 tetrahedra that share corners with six LiI6 octahedra and edges with three LiI6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.61 Å) and three longer (2.66 Å) Zn–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing ILi3Zn trigonal pyramids. In the second I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.

Li₂ZnI₄具有类尖晶石（spinel-like）结构，结晶于正交晶系（orthorhombic）Pnma空间群。该结构为三维骨架结构。存在两种不等价的Li⁺位点：在第一个Li⁺位点中，Li⁺与六个I⁻原子配位形成LiI₆八面体（octahedra），该八面体与四个等价的LiI₆八面体、两个等价的ZnI₄四面体（tetrahedra）共享顶点，与四个LiI₆八面体、两个等价的ZnI₄四面体共享边；共享顶点的八面体倾斜角范围为50°~54°，其Li—I键长分为两组：四个较短的键长为3.01 Å，两个较长的键长为3.05 Å。在第二个Li⁺位点中，Li⁺与六个I⁻原子配位形成LiI₆八面体，该八面体与八个LiI₆八面体、四个等价的ZnI₄四面体共享顶点，与两个等价的LiI₆八面体共享边，并与一个ZnI₄四面体共享一条边；共享顶点的八面体倾斜角范围为48°~54°，其Li—I键长分布区间为2.98~3.09 Å。Zn²+与四个I⁻原子配位形成ZnI₄四面体，该四面体与六个LiI₆八面体共享顶点，与三个LiI₆八面体共享边；共享顶点的八面体倾斜角范围为58°~61°，其Zn—I键长分为两组：一个较短的键长为2.61 Å，三个较长的键长为2.66 Å。存在三种不等价的I⁻位点：在第一个I⁻位点中，I⁻与三个Li⁺和一个Zn²+原子配位，形成畸变的顶点共享型ILi₃Zn三角锥（trigonal pyramid）；在第二个I⁻位点中，I⁻以类矩形跷跷板配位几何（rectangular see-saw-like geometry）与三个Li⁺和一个Zn²+原子结合；在第三个I⁻位点中，I⁻同样以类矩形跷跷板配位几何与三个Li⁺和一个Zn²+原子结合。

搜集汇总

背景与挑战

背景概述

该数据集详细记录了Li2ZnI4的晶体结构信息，包括其正交Pnma空间群中的原子排列、Li和Zn的配位多面体几何特征以及I原子的键合环境。数据提供了不同原子位点的键长、键角等具体参数，有助于理解该材料的微观结构和化学性质。