Materials Data on Li3YBr6 by Materials Project

Li3YBr6 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 six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent YBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.96 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–Br bond distances ranging from 2.76–2.93 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Y–Br bond distances ranging from 2.80–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom.

六溴合锂钇（Li₃YBr₆）结晶于单斜晶系C2/c空间群，其晶体结构为三维网状。体系中存在两个不等价的Li⁺位点：在第一个Li⁺位点中，Li⁺与六个Br⁻原子配位，形成LiBr₆八面体。该八面体与两个等价的LiBr₆八面体共顶角、与三个等价的YBr₆八面体共边，同时与五个等价的LiBr₆八面体共边。共顶角八面体的倾斜角介于5°至6°之间，Li-Br键长分布范围为2.72~2.96 Å。在第二个Li⁺位点中，Li⁺同样与六个Br⁻原子配位形成LiBr₆八面体。该八面体与两个等价的YBr₆八面体、四个等价的LiBr₆八面体共顶角，同时与两个等价的YBr₆八面体、四个等价的LiBr₆八面体共边。共顶角八面体的倾斜角介于3°至6°之间，Li-Br键长分布范围为2.76~2.93 Å。Y³+与六个Br⁻原子配位形成YBr₆八面体，该八面体与两个等价的LiBr₆八面体共顶角，与八个等价的LiBr₆八面体共边。其共顶角八面体的倾斜角为3°，Y-Br键长分布范围为2.80~2.82 Å。体系中存在三个不等价的Br⁻位点：在第一个Br⁻位点中，Br⁻以矩形跷板式配位构型与三个Li⁺及一个Y³+原子结合；第二个Br⁻位点与第三个Br⁻位点均采取相同的配位环境，即与三个Li⁺及一个Y³+原子形成矩形跷板式配位构型。

搜集汇总

背景与挑战

背景概述

该数据集提供了Li3YBr6材料的晶体结构数据，包括其在单斜C2/c空间群中的三维原子排列，详细描述了Li、Y和Br原子间的键合环境（如八面体共享和键长范围），适用于材料科学和固态化学研究。