Materials Data on PbS by Materials Project

PbS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Pb–S bond distances ranging from 2.72–3.02 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Pb–S bond distances ranging from 2.79–3.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form a mixture of edge and corner-sharing SPb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pb2+ atoms.

硫化铅（PbS）以单斜晶系（monoclinic）P2₁/m空间群（space group）结晶。该晶体结构为三维结构。体系中存在两个不等价的铅(II)离子（Pb²+）位点。在第一个铅(II)离子位点中，铅(II)离子以畸变跷跷板型配位几何与四个硫离子（S²-）成键，Pb–S键的键长（bond distances）分布区间为2.72~3.02埃。在第二个铅(II)离子位点中，铅(II)离子与六个硫离子成键，形成兼具共边（edge-sharing）与共顶（corner-sharing）连接形式的PbS₆八面体（octahedra）结构。共顶八面体的倾斜角为2°，Pb–S键的键长分布区间为2.79~3.28埃。体系中同时存在两个不等价的硫离子（S²-）位点。在第一个硫离子位点中，硫离子与五个铅(II)离子成键，形成兼具共边与共顶连接形式的SPb₅三角双锥（trigonal bipyramids）结构。在第二个硫离子位点中，硫离子以五配位几何（5-coordinate geometry）与五个铅(II)离子成键。

搜集汇总

背景与挑战

背景概述

该数据集由Materials Project提供，详细描述了硫化铅（PbS）的晶体结构数据。PbS属于单斜晶系，空间群为P2_1/m，具有三维结构，包含两个不等价的Pb2+位点和两个不等价的S2-位点，并提供了具体的键合几何和键距范围信息。这些数据对于理解PbS的物理化学性质及材料设计应用具有重要价值。