Materials Data on MgBi by Materials Project

MgBi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.09–3.51 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.33 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.20–3.36 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Mg atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Mg and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.38 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven Mg atoms.

本数据集描述的MgBi（镁化铋）结晶于单斜晶系Cm空间群，其晶体结构为三维框架结构。体系内存在三个不等价的Mg（镁）位点：在首个Mg位点中，Mg原子以1配位几何与六个Bi（铋）原子成键，Mg-Bi键长分布于3.09~3.51 Å（埃）区间。在第二个Mg位点中，Mg原子以7配位几何与七个Bi原子成键，Mg-Bi键长分布于3.16~3.33 Å区间。在第三个Mg位点中，Mg原子以7配位几何与七个Bi原子成键，Mg-Bi键长分布于3.20~3.36 Å区间。体系内另有三个不等价的Bi位点：在首个Bi位点中，Bi原子以7配位几何与七个Mg原子成键；在第二个Bi位点中，Bi原子以8配位几何与六个Mg原子及两个等价的Bi原子成键，Bi-Bi键长均为3.38 Å；在第三个Bi位点中，Bi原子以7配位几何与七个Mg原子成键。