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DOE OSTI2019

Materials Data on Mg149Ga by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Tl by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on NdMg149 by Materials Project

Mg149Nd 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgNdMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one NdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. In the third Mg site, Mg is bonded to eleven Mg and one Nd atom to form distorted MgNdMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NdMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.37 Å. The Mg–Nd bond length is 3.29 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one NdMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one NdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NdMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.25 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.22 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. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one NdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Nd atom to form MgNdMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NdMg12 cuboctahedra, and faces with nineteen MgNdMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.30 Å. The Mg–Nd bond length is 3.29 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the fifteenth 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 (3.20 Å) and five longer (3.21 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 NdMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgNdMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are five shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgNdMg11 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 MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NdMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.22 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 3.21 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 a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. 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. 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. There are two shorter (3.20 Å) and one longer (3.21 Å) Mg–Mg bond lengths. 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 3.22 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. Nd is bonded to twelve Mg atoms to form NdMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Mn by Materials Project

Mg149Mn 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 twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one MnMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg11Mn cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the second Mg site, Mg is bonded to eleven Mg and one Mn atom to form distorted MgMg11Mn cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one MnMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. The Mg–Mn bond length is 3.05 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.19 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 MgMg11Mn cuboctahedra, an edgeedge with one MnMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.16 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 corners with eighteen MgMg11Mn cuboctahedra, an edgeedge with one MnMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 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 a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Mn atom to form distorted MgMg11Mn cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one MnMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.29 Å. The Mg–Mn bond length is 3.03 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 MnMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 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 MgMg11Mn cuboctahedra, and faces with twenty 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 a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the eleventh 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 (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one MnMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one MnMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one MnMg12 cuboctahedra, and faces with nineteen 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 a mixture of corner, edge, and face-sharing MgMg12 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 a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and three 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 corner, edge, and face-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 a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the twenty-first 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 (3.17 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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. 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 a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. 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. 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 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. 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 corner, edge, and face-sharing MgMg12 cuboctahedra. Mn is bonded to twelve Mg atoms to form MnMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Mn cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on YMg149 by Materials Project

Mg149Y 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgYMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one YMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the third Mg site, Mg is bonded to eleven Mg and one Y atom to form MgYMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.32 Å. The Mg–Y bond length is 3.25 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one YMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one YMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.21 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. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 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 a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one YMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Y atom to form MgYMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YMg12 cuboctahedra, and faces with nineteen MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. The Mg–Y bond length is 3.24 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.19 Å) and one 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 YMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-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 a mixture of corner, edge, and face-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 corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the twenty-first 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 four longer (3.20 Å) Mg–Mg bond lengths. 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. 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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. 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. 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. All Mg–Mg bond lengths are 3.19 Å. 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 3.20 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 3.19 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Nb by Materials Project

Mg149Nb 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 twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one NbMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.26 Å. In the second Mg site, Mg is bonded to eleven Mg and one Nb atom to form distorted MgMg11Nb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. The Mg–Nb bond length is 3.10 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are eight shorter (3.19 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 MgMg11Nb cuboctahedra, an edgeedge with one NbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Nb cuboctahedra, an edgeedge with one NbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the 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 six longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to eleven Mg and one Nb atom to form distorted MgMg11Nb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. The Mg–Nb bond length is 3.09 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 MgMg12 cuboctahedra, a faceface with one NbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are four shorter (3.18 Å) and three 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 3.19 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one NbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the eleventh 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 3.19 Å. In the twelfth 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 thirteenth 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 (3.19 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one NbMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 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. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the sixteenth 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 3.19 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NbMg12 cuboctahedra, and faces with nineteen 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 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 nineteenth 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 two longer (3.19 Å) Mg–Mg bond lengths. 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 (3.19 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 four shorter (3.18 Å) and two 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 (3.18 Å) and two 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. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 3.19 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. Both Mg–Mg bond lengths are 3.20 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 3.20 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Nb cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Sc by Materials Project

Mg149Sc 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 twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one ScMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 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 second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sc atom to form MgMg11Sc cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ScMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. The Mg–Sc bond length is 3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sc cuboctahedra, an edgeedge with one ScMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one ScMg12 cuboctahedra, edges with seventeen 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 sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing 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, edges with eighteen MgMg12 cuboctahedra, a faceface with one ScMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Sc atom to form MgMg11Sc cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ScMg12 cuboctahedra, and faces with nineteen MgMg11Sc cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. The Mg–Sc bond length is 3.18 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.20 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 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 MgMg11Sc cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.18 Å) and three 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, an edgeedge with one ScMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and one 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 a cornercorner with one ScMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Sc 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 edge, corner, 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 a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three 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 edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and four 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 edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ScMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing 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 edge, corner, 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 edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Al11Ni by Materials Project

Ti4NiAl11 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent NiTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.74–3.01 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Ni and eight Al atoms to form TiAl8Ni4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. All Ti–Ni bond lengths are 2.76 Å. There are four shorter (2.67 Å) and four longer (2.76 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Ni is bonded to four equivalent Ti and eight Al atoms to form NiTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.74 Å) Ni–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the third Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Ni4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ThMg149 by Materials Project

Mg149Th 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgThMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one ThMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 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 eleven Mg and one Th atom to form MgThMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ThMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.36 Å. The Mg–Th bond length is 3.27 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one ThMg12 cuboctahedra, corners with seventeen MgMg12 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 fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one ThMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.21 Å. In the sixth 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 3.17–3.20 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ThMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.24 Å. In the eighth 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 (3.19 Å) and six 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 face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 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 a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. In the eleventh 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 3.16–3.19 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one ThMg12 cuboctahedra, edges with seventeen 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 thirteenth Mg site, Mg is bonded to eleven Mg and one Th atom to form MgThMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ThMg12 cuboctahedra, and faces with nineteen MgThMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.28 Å. The Mg–Th bond length is 3.27 Å. In the fourteenth 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 seven longer (3.19 Å) Mg–Mg bond lengths. 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 3.19 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one ThMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgThMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. 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 3.18–3.20 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 five shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ThMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 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 (3.18 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 a spread of Mg–Mg bond distances ranging from 3.16–3.20 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 3.19 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 3.20 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. Th is bonded to twelve Mg atoms to form ThMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on YbMg149 by Materials Project

Mg149Yb 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgYbMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one YbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the third Mg site, Mg is bonded to eleven Mg and one Yb atom to form distorted MgYbMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.34 Å. The Mg–Yb bond length is 3.28 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one YbMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one YbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one YbMg12 cuboctahedra, edges with seventeen MgMg12 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 thirteenth Mg site, Mg is bonded to eleven Mg and one Yb atom to form MgYbMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. The Mg–Yb bond length is 3.28 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and seven longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and five longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and four 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 edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one YbMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. Yb is bonded to twelve Mg atoms to form YbMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Sb by Materials Project

Mg149Sb 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 Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with eighteen MgMg11Sb cuboctahedra, edges with eighteen MgMg11Sb cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with nineteen MgMg11Sb cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. The Mg–Sb bond length is 3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sb cuboctahedra, an edgeedge with one SbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Sb cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sb cuboctahedra, edges with eighteen MgMg11Sb cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are eight shorter (3.19 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 MgMg11Sb cuboctahedra, an edgeedge with one SbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Sb cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SbMg12 cuboctahedra, corners with seventeen MgMg11Sb cuboctahedra, edges with eighteen MgMg11Sb cuboctahedra, and faces with twenty MgMg11Sb cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sb cuboctahedra, edges with eighteen MgMg11Sb 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 SbMg12 cuboctahedra, edges with seventeen MgMg11Sb cuboctahedra, and faces with twenty MgMg11Sb cuboctahedra. There are three shorter (3.19 Å) and six 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 MgMg11Sb cuboctahedra, and faces with twenty MgMg11Sb cuboctahedra. There are five shorter (3.19 Å) and three longer (3.20 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 MgMg11Sb cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing 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 MgMg11Sb cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 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 MgMg11Sb cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with nineteen MgMg11Sb cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Sb cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with nineteen MgMg11Sb cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. The Mg–Sb bond length is 3.22 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sb cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sb cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six 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 corners with eighteen MgMg11Sb cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sb cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SbMg12 cuboctahedra, corners with seventeen MgMg11Sb cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Sb cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and four 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 edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Sb cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149S by Materials Project

Mg149S 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 S atom to form distorted MgMg11S cuboctahedra that share corners with eighteen MgMg11S cuboctahedra, edges with eighteen MgMg11S cuboctahedra, a faceface with one SMg12 cuboctahedra, and faces with nineteen MgMg11S cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. The Mg–S bond length is 3.15 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11S cuboctahedra, an edgeedge with one SMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11S cuboctahedra. There are six shorter (3.18 Å) and four 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 MgMg11S cuboctahedra, edges with eighteen MgMg11S cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11S cuboctahedra, an edgeedge with one SMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11S cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SMg12 cuboctahedra, corners with seventeen MgMg11S cuboctahedra, edges with eighteen MgMg11S cuboctahedra, and faces with twenty MgMg11S cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11S cuboctahedra, edges with eighteen MgMg11S cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one S atom to form distorted MgMg11S cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11S cuboctahedra, a faceface with one SMg12 cuboctahedra, and faces with nineteen MgMg11S cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–S 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 SMg12 cuboctahedra, edges with seventeen MgMg11S cuboctahedra, and faces with twenty MgMg11S cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 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 MgMg11S cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are five shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the tenth 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 3.18 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 MgMg11S cuboctahedra, and faces with twenty MgMg11S cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 MgMg11S cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. 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 MgMg11S cuboctahedra, a faceface with one SMg12 cuboctahedra, and faces with nineteen MgMg11S 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 MgMg11S cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.21 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 MgMg11S 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 a mixture of corner, edge, and face-sharing MgMg12 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 a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and seven longer (3.19 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11S cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11S cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SMg12 cuboctahedra, corners with seventeen MgMg11S cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11S cuboctahedra. There are one shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the twenty-first 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 (3.17 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 corner, edge, and face-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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and one longer (3.19 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 (3.17 Å) and one longer (3.19 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. There are two shorter (3.18 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 corner, edge, and face-sharing MgMg12 cuboctahedra. S is bonded to twelve Mg atoms to form SMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11S cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Ti by Materials Project

Mg149Ti 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 twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TiMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. In the second Mg site, Mg is bonded to eleven Mg and one Ti atom to form MgMg11Ti cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. The Mg–Ti bond length is 3.12 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.19 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 MgMg11Ti cuboctahedra, an edgeedge with one TiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ti cuboctahedra, an edgeedge with one TiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ti atom to form MgMg11Ti cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Ti 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, edges with eighteen MgMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six 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 edge, corner, and face-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 a mixture of edge, corner, and face-sharing 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, an edgeedge with one TiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TiMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing 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 MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with nineteen 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 a mixture of edge, corner, and face-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 a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-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 edge, corner, and face-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 edge, corner, and face-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 edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, 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 edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Ti cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Ag by Materials Project

Mg149Ag 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 Ag atom to form distorted MgMg11Ag cuboctahedra that share corners with eighteen MgMg11Ag cuboctahedra, edges with eighteen MgMg11Ag cuboctahedra, a faceface with one AgMg12 cuboctahedra, and faces with nineteen MgMg11Ag cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. The Mg–Ag bond length is 3.12 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ag cuboctahedra, an edgeedge with one AgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ag cuboctahedra. There are four shorter (3.17 Å) and six 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 MgMg11Ag cuboctahedra, edges with eighteen MgMg11Ag 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 MgMg11Ag cuboctahedra, an edgeedge with one AgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ag cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one AgMg12 cuboctahedra, corners with seventeen MgMg11Ag cuboctahedra, edges with eighteen MgMg11Ag cuboctahedra, and faces with twenty MgMg11Ag cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.20 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 MgMg11Ag cuboctahedra, edges with eighteen MgMg11Ag 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 eleven Mg and one Ag atom to form distorted MgMg11Ag cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ag cuboctahedra, a faceface with one AgMg12 cuboctahedra, and faces with nineteen MgMg11Ag cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Ag bond length is 3.12 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 AgMg12 cuboctahedra, edges with seventeen MgMg11Ag cuboctahedra, and faces with twenty MgMg11Ag 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 MgMg11Ag 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 tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ag cuboctahedra, and faces with twenty MgMg11Ag 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 MgMg11Ag cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are one shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 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 MgMg11Ag cuboctahedra, a faceface with one AgMg12 cuboctahedra, and faces with nineteen MgMg11Ag cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one AgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.17 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 a cornercorner with one AgMg12 cuboctahedra, corners with seventeen MgMg11Ag cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Ag cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ag cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are five shorter (3.18 Å) and three longer (3.19 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 MgMg11Ag 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 a mixture of edge, face, 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 MgMg11Ag 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 edge, face, 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 edge, face, 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 edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are one shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, 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 edge, face, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, 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 edge, face, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. Ag is bonded to twelve Mg atoms to form AgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Ag cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ErMg149 by Materials Project

Mg149Er 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgErMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.19 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one ErMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the third Mg site, Mg is bonded to eleven Mg and one Er atom to form MgErMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ErMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. The Mg–Er bond length is 3.24 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one ErMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one ErMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the sixth 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 seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ErMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the eighth 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 (3.19 Å) and six 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 face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 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 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 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 twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one ErMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Er atom to form MgErMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ErMg12 cuboctahedra, and faces with nineteen MgErMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. The Mg–Er bond length is 3.23 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are seven shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. 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 3.19 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one ErMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgErMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. 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 3.18–3.20 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 3.18–3.20 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 corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ErMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 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 four shorter (3.19 Å) and two longer (3.20 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 a spread of Mg–Mg bond distances ranging from 3.17–3.20 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 3.19 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 3.20 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. Er is bonded to twelve Mg atoms to form ErMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Al by Materials Project

Mg149Al 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 Al atom to form distorted MgMg11Al cuboctahedra that share corners with eighteen MgMg11Al cuboctahedra, edges with eighteen MgMg11Al cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with nineteen MgMg11Al cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. The Mg–Al bond length is 3.15 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Al cuboctahedra, an edgeedge with one AlMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Al 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 MgMg11Al cuboctahedra, edges with eighteen MgMg11Al cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.18 Å) and four longer (3.19 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 MgMg11Al cuboctahedra, an edgeedge with one AlMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Al cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one AlMg12 cuboctahedra, corners with seventeen MgMg11Al cuboctahedra, edges with eighteen MgMg11Al cuboctahedra, and faces with twenty MgMg11Al 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 MgMg11Al cuboctahedra, edges with eighteen MgMg11Al 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 Al atom to form MgMg11Al cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Al cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with nineteen MgMg11Al cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.21 Å. The Mg–Al 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 AlMg12 cuboctahedra, edges with seventeen MgMg11Al cuboctahedra, and faces with twenty MgMg11Al cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, 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 MgMg11Al 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 MgMg11Al cuboctahedra, and faces with twenty MgMg11Al cuboctahedra. There are five shorter (3.18 Å) and one 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 MgMg11Al cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. 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 MgMg11Al cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with nineteen MgMg11Al cuboctahedra. There are one shorter (3.17 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 MgMg11Al cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with nineteen 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 MgMg12 cuboctahedra that share a cornercorner with one AlMg12 cuboctahedra, corners with seventeen MgMg11Al cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Al cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Al cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and four longer (3.19 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 MgMg11Al cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.18 Å) and three 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 edge, face, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Al 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 edge, face, 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 edge, face, 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 edge, face, 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-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All 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 edge, face, and corner-sharing MgMg12 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Al cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on NaMg149 by Materials Project

NaMg149 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Na–Mg bond lengths are 3.24 Å. There are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one NaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are eight shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgNaMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to one Na and eleven Mg atoms to form distorted MgNaMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one NaMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one NaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the sixth 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 3.18–3.21 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the eighth 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 (3.19 Å) and six 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 face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and three longer (3.20 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. There are two shorter (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the eleventh 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 twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one NaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the thirteenth Mg site, Mg is bonded to one Na and eleven Mg atoms to form distorted MgNaMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.19 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 a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and three 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 corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. 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 3.18–3.20 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. 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 face, edge, and corner-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 NaMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 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 3.20 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 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 a spread of Mg–Mg bond distances ranging from 3.18–3.20 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 3.19 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 3.19 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.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on KMg149 by Materials Project

KMg149 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All K–Mg bond lengths are 3.33 Å. There are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgKMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one KMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the third Mg site, Mg is bonded to one K and eleven Mg atoms to form distorted MgKMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one KMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.38 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one KMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one KMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. In the sixth 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 3.17–3.22 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one KMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. In the eighth 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 3.20 Å. In the ninth 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 3.19–3.22 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 a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh 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 three 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, an edgeedge with one KMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. In the thirteenth Mg site, Mg is bonded to one K and eleven Mg atoms to form distorted MgKMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one KMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.34 Å. In the fourteenth 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 fifteenth 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 three longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are seven shorter (3.19 Å) and two longer (3.20 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 3.17–3.20 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one KMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.22 Å) Mg–Mg bond lengths. 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 3.19 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one KMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.23 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 four shorter (3.20 Å) and two longer (3.21 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 (3.18 Å) and two longer (3.21 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 a spread of Mg–Mg bond distances ranging from 3.18–3.21 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 3.19 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 3.19 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.

36 MATERIALS SCIENCE↗