Materials Data on NaMg3 by Materials Project

Abstract

NaMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with six equivalent NaMg12 cuboctahedra, corners with twelve MgNa4Mg8 cuboctahedra, edges with eighteen MgNa4Mg8 cuboctahedra, faces with eight equivalent NaMg12 cuboctahedra, and faces with twelve MgNa4Mg8 cuboctahedra. There are six shorter (3.30 Å) and six longer (3.32 Å) Na–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Na and eight Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgNa4Mg8 cuboctahedra, edges with six equivalent NaMg12 cuboctahedra, edges with twelve MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with sixteen MgNa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.38 Å. In the second Mg site, Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgNa4Mg8 cuboctahedra, edges with six equivalent NaMg12 cuboctahedra, edges with twelve equivalent MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with sixteen MgNa4Mg8 cuboctahedra.