Materials Data on Mg2Zn by Materials Project

Abstract

Mg2Zn 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 to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with eight equivalent ZnMg8Zn4 cuboctahedra, edges with ten MgMg6Zn6 cuboctahedra, faces with eight ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.14 Å. Both Mg–Zn bond lengths are 2.99 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with six MgMg6Zn6 cuboctahedra, edges with twelve ZnMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.10 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, faces with ten MgMg10Zn2 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (2.98 Å) and four longer (3.00 Å) Mg–Zn bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with six ZnMg8Zn4 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with four ZnMg8Zn4 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with fifteen MgMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.10 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with fifteen MgMg10Zn2 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. Both Zn–Zn bond lengths are 3.10 Å.