DOI: 10.17188/1744987
title: Materials Data on Mg149Te by Materials Project

description: Mg149Te 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 Te atom to form distorted MgMg11Te cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, edges with eighteen MgMg11Te cuboctahedra, a faceface with one TeMg12 cuboctahedra, and faces with nineteen MgMg11Te cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. The Mg–Te bond length is 3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, an edgeedge with one TeMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Te cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, edges with eighteen MgMg11Te cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.17 Å) and six longer (3.18 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, an edgeedge with one TeMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Te cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TeMg12 cuboctahedra, corners with seventeen MgMg11Te cuboctahedra, edges with eighteen MgMg11Te cuboctahedra, and faces with twenty MgMg11Te cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, edges with eighteen MgMg11Te cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the seventh 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 eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Te cuboctahedra, and faces with twenty MgMg11Te 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 MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Te cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are seven shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one TeMg12 cuboctahedra, edges with seventeen MgMg11Te cuboctahedra, and faces with twenty MgMg11Te cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 MgMg11Te 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 MgMg11Te cuboctahedra, a faceface with one TeMg12 cuboctahedra, and faces with nineteen MgMg11Te cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Te atom to form distorted MgMg11Te cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Te cuboctahedra, a faceface with one TeMg12 cuboctahedra, and faces with nineteen MgMg11Te cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.21 Å. The Mg–Te bond length is 3.23 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TeMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are seven shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Te cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty 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 TeMg12 cuboctahedra, corners with seventeen MgMg11Te cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Te 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. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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. All Mg–Mg bond lengths are 3.18 Å. 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 3.18 Å. Te is bonded to twelve Mg atoms to form TeMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Te cuboctahedra.