Materials Data on Mg5Bi by Materials Project

Abstract

Mg5Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with two equivalent BiMg10 cuboctahedra, corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg7Bi3 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. Both Mg–Bi bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to seven Mg and three equivalent Bi atoms to form distorted MgMg7Bi3 cuboctahedra that share corners with twenty-two MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, a faceface with one BiMg10 cuboctahedra, and faces with fifteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. There are one shorter (3.18 Å) and two longer (3.26 Å) Mg–Bi bond lengths. 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 eight equivalent BiMg10 cuboctahedra, corners with fourteen MgMg7Bi3 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with thirteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.34 Å. Both Mg–Bi bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg10 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Bi bond length is 3.29 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 eight equivalent BiMg10 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.34 Å. Both Mg–Bi bond lengths are 3.30 Å. Bi is bonded to ten Mg atoms to form distorted BiMg10 cuboctahedra that share corners with four equivalent BiMg10 cuboctahedra, corners with eighteen MgMg10Bi2 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10 cuboctahedra, and faces with fourteen MgMg10Bi2 cuboctahedra.