DOI: 10.17188/1751293
title: Materials Data on Mg149In by Materials Project

description: Mg149In is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one In atom to form distorted MgMg11In cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, edges with eighteen MgMg11In cuboctahedra, a faceface with one InMg12 cuboctahedra, and faces with nineteen MgMg11In cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. The Mg–In bond length is 3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, an edgeedge with one InMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11In cuboctahedra. There are eight shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, edges with eighteen MgMg11In cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, an edgeedge with one InMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11In cuboctahedra. There are eight shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one InMg12 cuboctahedra, corners with seventeen MgMg11In cuboctahedra, edges with eighteen MgMg11In cuboctahedra, and faces with twenty MgMg11In cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, edges with eighteen MgMg11In cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one InMg12 cuboctahedra, edges with seventeen MgMg11In cuboctahedra, and faces with twenty MgMg11In cuboctahedra. There are six shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11In cuboctahedra, and faces with twenty MgMg11In cuboctahedra. There are seven shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11In cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11In cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to eleven Mg and one In atom to form distorted MgMg11In cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11In cuboctahedra, a faceface with one InMg12 cuboctahedra, and faces with nineteen MgMg11In cuboctahedra. There are three shorter (3.18 Å) and four longer (3.20 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.20 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11In cuboctahedra, a faceface with one InMg12 cuboctahedra, and faces with nineteen MgMg11In cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one InMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one InMg12 cuboctahedra, corners with seventeen MgMg11In cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11In cuboctahedra. There are two shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11In cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11In cuboctahedra.