Materials Data on LiPrS2 by Materials Project

LiPrS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two LiPrS2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.79–2.89 Å. Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Pr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Pr3+ atoms.

LiPrS2晶体隶属于三斜晶系P1空间群。该晶体为二维结构，包含两片沿(0, 0, 1)方向排布的LiPrS2原子层。锂离子(Li1+)以类矩形跷跷板配位构型与四个硫阴离子(S2-)成键，Li-S键的键长分布范围为2.79~2.89 Å。镨阳离子(Pr3+)以类矩形跷跷板配位构型与四个S2-成键，Pr-S键的键长分布范围为2.82~2.87 Å。体系中存在两种不等价的S2-位点：在第一种S2-位点中，S2-以畸变类矩形跷跷板配位构型与两个等价的Li1+以及两个等价的Pr3+成键；在第二种S2-位点中，S2-同样以畸变类矩形跷跷板配位构型与两个等价的Li1+以及两个等价的Pr3+成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了LiPrS2材料的晶体结构数据，该材料结晶于三斜晶系P1空间群，具有二维层状结构，由两个沿(0, 0, 1)方向排列的片层组成。数据详细描述了Li1+和Pr3+离子与S2-原子的键合情况，包括键距范围和几何构型，以及两个不等价S位点的成键环境，突出了其结构的关键特征。