DOI: 10.17188/1697694
title: Materials Data on Mg149Ga by Materials Project

description: Mg149Ga 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 Ga atom to form distorted MgMg11Ga cuboctahedra that share corners with eighteen MgMg11Ga cuboctahedra, edges with eighteen MgMg11Ga cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with nineteen MgMg11Ga cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. The Mg–Ga bond length is 3.14 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ga cuboctahedra, an edgeedge with one GaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ga 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 MgMg11Ga cuboctahedra, edges with eighteen MgMg11Ga 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 MgMg11Ga cuboctahedra, an edgeedge with one GaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ga cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one GaMg12 cuboctahedra, corners with seventeen MgMg11Ga cuboctahedra, edges with eighteen MgMg11Ga cuboctahedra, and faces with twenty MgMg11Ga 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 MgMg11Ga cuboctahedra, edges with eighteen MgMg11Ga 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 seventh Mg site, Mg is bonded to eleven Mg and one Ga atom to form distorted MgMg11Ga cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ga cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with nineteen MgMg11Ga cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. The Mg–Ga bond length is 3.14 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 GaMg12 cuboctahedra, edges with seventeen MgMg11Ga cuboctahedra, and faces with twenty MgMg11Ga cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 MgMg11Ga cuboctahedra, and faces with twenty MgMg11Ga cuboctahedra. There are three shorter (3.17 Å) and five longer (3.18 Å) Mg–Mg bond lengths. In the tenth 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 3.17 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 MgMg11Ga 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 MgMg11Ga 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 thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ga cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with nineteen MgMg11Ga cuboctahedra. There are one shorter (3.16 Å) and two longer (3.17 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 MgMg11Ga cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.18 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one GaMg12 cuboctahedra, corners with seventeen MgMg11Ga cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Ga cuboctahedra. There are two shorter (3.17 Å) and six longer (3.18 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 MgMg11Ga 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 MgMg11Ga cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.18 Å) and one longer (3.19 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. All Mg–Mg bond lengths are 3.18 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ga 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 a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 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 two shorter (3.17 Å) and four longer (3.18 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. All Mg–Mg bond lengths are 3.18 Å. 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. All 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. All Mg–Mg bond lengths are 3.18 Å. 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 (3.18 Å) and two longer (3.19 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. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Ga cuboctahedra.