DOI: 10.17188/1704467
title: Materials Data on Mg149Tl by Materials Project

description: Mg149Tl is Magnesium-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 Tl atom to form MgMg11Tl cuboctahedra that share corners with eighteen MgMg11Tl cuboctahedra, edges with eighteen MgMg11Tl cuboctahedra, a faceface with one TlMg12 cuboctahedra, and faces with nineteen MgMg11Tl cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. The Mg–Tl 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 MgMg11Tl cuboctahedra, an edgeedge with one TlMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Tl cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.19 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 MgMg11Tl cuboctahedra, edges with eighteen MgMg11Tl cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Tl cuboctahedra, an edgeedge with one TlMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Tl cuboctahedra. There are six shorter (3.18 Å) and four longer (3.19 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 TlMg12 cuboctahedra, corners with seventeen MgMg11Tl cuboctahedra, edges with eighteen MgMg11Tl cuboctahedra, and faces with twenty MgMg11Tl cuboctahedra. There are one shorter (3.17 Å) and seven longer (3.18 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Tl cuboctahedra, edges with eighteen MgMg11Tl cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 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 TlMg12 cuboctahedra, edges with seventeen MgMg11Tl cuboctahedra, and faces with twenty MgMg11Tl cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. 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 MgMg11Tl cuboctahedra, and faces with twenty MgMg11Tl cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 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 MgMg11Tl cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 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 MgMg11Tl cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Tl cuboctahedra, a faceface with one TlMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Tl atom to form MgMg11Tl cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Tl cuboctahedra, a faceface with one TlMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. The Mg–Tl bond length is 3.20 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Tl cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Tl cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Tl cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Tl cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TlMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TlMg12 cuboctahedra, corners with seventeen MgMg11Tl cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. Tl is bonded to twelve Mg atoms to form TlMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.