Materials Data on Mg5Bi by Materials Project

Abstract

Mg5Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent BiMg10Bi2 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. All Mg–Bi bond lengths are 3.34 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.26 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Bi–Bi bond lengths are 3.24 Å.