Materials Data on Li3ScCl6 by Materials Project

Li3ScCl6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two LiCl6 octahedra, edges with three equivalent ScCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.54 Å) and two longer (2.66 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 two LiCl6 octahedra, edges with three equivalent ScCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–Cl bond distances ranging from 2.52–2.65 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two LiCl6 octahedra, edges with three equivalent ScCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.56 Å) and two longer (2.61 Å) Li–Cl bond lengths. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two ScCl6 octahedra, corners with four LiCl6 octahedra, edges with two ScCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–Cl bond distances ranging from 2.58–2.68 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent ScCl6 octahedra, corners with four LiCl6 octahedra, edges with two equivalent ScCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–Cl bond distances ranging from 2.57–2.72 Å. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent ScCl6 octahedra, corners with four LiCl6 octahedra, edges with two equivalent ScCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–Cl bond distances ranging from 2.58–2.67 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two LiCl6 octahedra, edges with three equivalent ScCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–Cl bond distances ranging from 2.52–2.64 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with two LiCl6 octahedra and edges with eight LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sc–Cl bond distances ranging from 2.48–2.50 Å. In the second Sc3+ site, Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with two LiCl6 octahedra and edges with eight LiCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Cl bond distances ranging from 2.48–2.50 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the tenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom.

Li₃ScCl₆ 结晶于单斜晶系C2空间群，其结构为三维框架结构。体系中存在7个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与6个Cl⁻成键，形成LiCl₆八面体；该八面体与2个LiCl₆八面体共享顶点，与3个等价的ScCl₆八面体以及5个LiCl₆八面体共享棱边。八面体顶点共享倾斜角为6°，Li-Cl键长包含4条较短的2.54 Å键与2条较长的2.66 Å键。在第二个Li⁺位点中，Li⁺与6个Cl⁻成键，形成LiCl₆八面体；该八面体与2个LiCl₆八面体共享顶点，与3个等价的ScCl₆八面体以及5个LiCl₆八面体共享棱边，八面体顶点共享倾斜角为6°，Li-Cl键长分布范围为2.52~2.65 Å。在第三个Li⁺位点中，Li⁺与6个Cl⁻成键，形成LiCl₆八面体；该八面体与2个LiCl₆八面体共享顶点，与3个等价的ScCl₆八面体以及5个LiCl₆八面体共享棱边，八面体顶点共享倾斜角为7°，Li-Cl键长包含4条较短的2.56 Å键与2条较长的2.61 Å键。在第四个Li⁺位点中，Li⁺与6个Cl⁻成键，形成LiCl₆八面体；该八面体与2个ScCl₆八面体、4个LiCl₆八面体共享顶点，与2个ScCl₆八面体、4个LiCl₆八面体共享棱边，八面体顶点共享倾斜角范围为3~7°，Li-Cl键长分布范围为2.58~2.68 Å。在第五个Li⁺位点中，Li⁺与6个Cl⁻成键，形成LiCl₆八面体；该八面体与2个等价的ScCl₆八面体、4个LiCl₆八面体共享顶点，与2个等价的ScCl₆八面体、4个LiCl₆八面体共享棱边，八面体顶点共享倾斜角范围为4~6°，Li-Cl键长分布范围为2.57~2.72 Å。在第六个Li⁺位点中，Li⁺与6个Cl⁻成键，形成LiCl₆八面体；该八面体与2个等价的ScCl₆八面体、4个LiCl₆八面体共享顶点，与2个等价的ScCl₆八面体、4个LiCl₆八面体共享棱边，八面体顶点共享倾斜角范围为4~7°，Li-Cl键长分布范围为2.58~2.67 Å。在第七个Li⁺位点中，Li⁺与6个Cl⁻成键，形成LiCl₆八面体；该八面体与2个LiCl₆八面体共享顶点，与3个等价的ScCl₆八面体以及5个LiCl₆八面体共享棱边，八面体顶点共享倾斜角范围为6~7°，Li-Cl键长分布范围为2.52~2.64 Å。

体系中存在2个不等价的Sc³+位点。在第一个Sc³+位点中，Sc³+与6个Cl⁻成键，形成ScCl₆八面体；该八面体与2个LiCl₆八面体共享顶点，与8个LiCl₆八面体共享棱边，八面体顶点共享倾斜角范围为3~4°，Sc-Cl键长分布范围为2.48~2.50 Å。在第二个Sc³+位点中，Sc³+与6个Cl⁻成键，形成ScCl₆八面体；该八面体与2个LiCl₆八面体共享顶点，与8个LiCl₆八面体共享棱边，八面体顶点共享倾斜角为4°，Sc-Cl键长分布范围为2.48~2.50 Å。

体系中存在12个不等价的Cl⁻位点，每个Cl⁻均以矩形跷跷板型几何构型与3个Li⁺及1个Sc³+原子成键。

搜集汇总

背景与挑战

背景概述

该数据集详细描述了Li3ScCl6的晶体结构，包括其单斜C2空间群中的三维结构、不等价的Li1+和Sc3+位点以及Cl1-位点的几何构型和键长信息。这些信息对于研究该材料的原子排列和化学键特性具有重要意义。