DOI: 10.17188/1693062
title: Materials Data on Mg149P by Materials Project

description: Mg149P 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 P atom to form distorted MgMg11P cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg11P cuboctahedra, a faceface with one PMg12 cuboctahedra, and faces with nineteen MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.24 Å. The Mg–P bond length is 3.13 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, an edgeedge with one PMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.20 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 MgMg11P cuboctahedra, an edgeedge with one PMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one PMg12 cuboctahedra, corners with seventeen MgMg11P cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to eleven Mg and one P atom to form distorted MgMg11P cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11P cuboctahedra, a faceface with one PMg12 cuboctahedra, and faces with nineteen MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. The Mg–P bond length is 3.11 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one PMg12 cuboctahedra, edges with seventeen MgMg11P cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. 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 MgMg11P cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.19 Å) Mg–Mg bond lengths. 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 MgMg11P cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are two shorter (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. 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 MgMg11P cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 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 MgMg11P cuboctahedra, a faceface with one PMg12 cuboctahedra, and faces with nineteen MgMg11P cuboctahedra. There are one shorter (3.16 Å) and two longer (3.18 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 MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.20 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 MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are seven shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one PMg12 cuboctahedra, corners with seventeen MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are five shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. 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 3.18–3.20 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty 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 a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.20 Å) Mg–Mg bond lengths. 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 two shorter (3.17 Å) and four longer (3.19 Å) Mg–Mg bond lengths. 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 two shorter (3.19 Å) and two longer (3.20 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. 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 face, edge, and corner-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 face, edge, and corner-sharing MgMg12 cuboctahedra. 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. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. 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. P is bonded to twelve Mg atoms to form PMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11P cuboctahedra.