DOI: 10.17188/1655353
title: Materials Data on Mg14CoBi by Materials Project

description: Mg14CoBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BiMg10Co2 cuboctahedra, corners with twenty-two MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent CoMg10Bi2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CoMg10Bi2 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Co, and two equivalent Bi atoms to form distorted MgMg8Co2Bi2 cuboctahedra that share corners with twenty MgMg12 cuboctahedra, edges with two equivalent CoMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Co2 cuboctahedra, edges with ten MgMg8Co2Bi2 cuboctahedra, faces with two equivalent CoMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Co2 cuboctahedra, and faces with twelve MgMg8Co2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. There are one shorter (3.12 Å) and one longer (3.16 Å) Mg–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.19 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CoMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Co2 cuboctahedra, corners with twelve MgMg8Co2Bi2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the fifth Mg site, Mg is bonded to six Mg, one Co, and one Bi atom to form distorted MgMg6CoBi cuboctahedra that share a cornercorner with one BiMg10Co2 cuboctahedra, corners with two equivalent CoMg10Bi2 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, an edgeedge with one CoMg10Bi2 cuboctahedra, an edgeedge with one BiMg10Co2 cuboctahedra, edges with eight MgMg12 cuboctahedra, a faceface with one BiMg10Co2 cuboctahedra, and faces with eleven MgMg12 cuboctahedra. There are one shorter (3.10 Å) and one longer (3.18 Å) Mg–Mg bond lengths. The Mg–Co bond length is 3.02 Å. The Mg–Bi bond length is 3.10 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Co atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Co bond length is 2.99 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with fourteen MgMg11Bi cuboctahedra, edges with two equivalent BiMg10Co2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one BiMg10Co2 cuboctahedra, faces with three equivalent CoMg10Bi2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. The Mg–Bi bond length is 3.17 Å. Co is bonded to ten Mg and two equivalent Bi atoms to form CoMg10Bi2 cuboctahedra that share corners with six equivalent CoMg10Bi2 cuboctahedra, corners with twenty MgMg12 cuboctahedra, edges with two equivalent BiMg10Co2 cuboctahedra, edges with eight MgMg8Co2Bi2 cuboctahedra, faces with two equivalent BiMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Co–Bi bond lengths are 3.15 Å. Bi is bonded to ten Mg and two equivalent Co atoms to form BiMg10Co2 cuboctahedra that share corners with six equivalent BiMg10Co2 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with two equivalent CoMg10Bi2 cuboctahedra, edges with twelve MgMg8Co2Bi2 cuboctahedra, faces with two equivalent CoMg10Bi2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.