Materials Data on Nb3(BiS3)2 by Materials Project

Nb3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb2+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Bi3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb2+ atoms.

Nb₃(BiS₃)₂晶体属于六方晶系P6₃/mcm空间群（hexagonal P6_3/mcm space group）。其结构为三维框架结构。Nb²+与六个S²-配位键合，形成畸变的共用棱NbS₆五角双锥。Nb–S键存在两组键长：两个较短键长为2.48 Å，四个较长键长为2.49 Å。Bi³+采取直线型配位几何，与两个等价的S²-键合，二者的Bi–S键长均为2.83 Å。体系中存在两类不等价的S²-位点：在第一类S²-位点中，S²-与三个等价的Nb²+和一个Bi³+键合，呈现畸变的矩形跷跷板型配位几何；在第二类S²-位点中，S²-仅与三个等价的Nb²+键合，采取三配位几何结构。