Materials Data on Mg2Sb by Materials Project

Mg2Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sb atoms. All Mg–Sb bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Sb atoms. There are four shorter (3.27 Å) and two longer (3.32 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to four Sb atoms to form distorted edge-sharing MgSb4 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Mg–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms.

Mg₂Sb结晶于正交晶系Amm2空间群，其晶体结构为三维构型。体系中存在四个不等价的镁晶位：在第一个镁晶位上，镁原子以畸变类水配位几何与两个等价的锑原子成键，两处Mg-Sb键长均为3.00埃；在第二个镁晶位上，镁原子以12配位几何与四个等价的锑原子成键，所有Mg-Sb键长均为3.05埃；在第三个镁晶位上，镁原子以12配位几何与六个锑原子成键，其中包含四条键长为3.27埃的较短Mg-Sb键与两条键长为3.32埃的较长Mg-Sb键；在第四个镁晶位上，镁原子与四个锑原子成键，形成畸变的共边MgSb₄立方八面体结构，其中包含两条键长为3.15埃的较短Mg-Sb键与两条键长为3.16埃的较长Mg-Sb键。体系中存在两个不等价的锑晶位：在第一个锑晶位上，锑原子以10配位几何与八个镁原子成键；在第二个锑晶位上，锑原子以10配位几何与八个镁原子成键。

搜集汇总

背景与挑战

背景概述

该数据集详细记录了Mg2Sb的晶体结构，包括其正交晶系Amm2空间群中的不等价Mg和Sb位点，以及各原子间的键长和配位几何。数据揭示了Mg2Sb的三维结构特征，特别是不同Mg位点与Sb原子的配位方式和键长差异。