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DOE OSTI2019

Materials Data on Mg149Rh by Materials Project

Mg149Rh 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 RhMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.31 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Rh atom. There are a spread of Mg–Mg bond distances ranging from 3.20–3.25 Å. The Mg–Rh bond length is 3.01 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one RhMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the fourth 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 fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one RhMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 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. 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 in a distorted single-bond geometry to seven Mg and one Rh atom. There are a spread of Mg–Mg bond distances ranging from 3.21–3.30 Å. The Mg–Rh bond length is 3.02 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one RhMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 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 a spread of Mg–Mg bond distances ranging from 3.18–3.20 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. There are one shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the eleventh 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 3.16–3.20 Å. In the twelfth 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 thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one RhMg12 cuboctahedra, and faces with fifteen MgMg12 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 twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one RhMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.22 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 RhMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 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 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 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 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 three 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 a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. 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 3.19 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 four shorter (3.17 Å) and two 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. There are two shorter (3.17 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, 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 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. 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 edge, corner, and face-sharing MgMg12 cuboctahedra. Rh is bonded to twelve Mg atoms to form RhMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Pd by Materials Project

Mg149Pd 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 PdMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 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 second Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Pd atom. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. The Mg–Pd bond length is 3.05 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one PdMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fourth 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 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 sixteen MgMg12 cuboctahedra, an edgeedge with one PdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 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 two shorter (3.17 Å) and six longer (3.18 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Pd atom. There are a spread of Mg–Mg bond distances ranging from 3.20–3.26 Å. The Mg–Pd bond length is 3.06 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one PdMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 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 four shorter (3.18 Å) and three longer (3.19 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 a spread of Mg–Mg bond distances ranging from 3.18–3.20 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 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 a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one PdMg12 cuboctahedra, and faces with fifteen MgMg12 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 twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PdMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are six shorter (3.16 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 a cornercorner with one PdMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 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. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 two 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 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 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 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. All Mg–Mg bond lengths are 3.17 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 (3.17 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 face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and three 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 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. All 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. Pd is bonded to twelve Mg atoms to form PdMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Pb by Materials Project

Mg149Pb 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 in a distorted single-bond geometry to seven Mg and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. The Mg–Pb 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 sixteen MgMg12 cuboctahedra, an edgeedge with one PbMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the third 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 fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one PbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 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 PbMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 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 six shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the seventh 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 four longer (3.19 Å) Mg–Mg bond lengths. In the eighth 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 ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one PbMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 three shorter (3.18 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 edge, face, and corner-sharing 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 sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one PbMg12 cuboctahedra, and faces with fifteen 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 in a distorted single-bond geometry to seven Mg and one Pb atom. There are two shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pb bond length is 3.23 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 three shorter (3.18 Å) and six 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 edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.18 Å) and six 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, 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 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 (3.18 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 three 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 twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are three shorter (3.17 Å) and six 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 PbMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen 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 edge, face, and corner-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, face, and corner-sharing MgMg12 cuboctahedra. There are one shorter (3.18 Å) and five 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. Both Mg–Mg bond lengths are 3.19 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 3.19 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 3.19 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. Both Mg–Mg bond lengths are 3.19 Å. Pb is bonded to twelve Mg atoms to form PbMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149I by Materials Project

Mg149I 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 in a distorted single-bond geometry to seven Mg and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. The Mg–I bond length is 3.29 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one IMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the 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 3.16–3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one IMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are four shorter (3.18 Å) and six 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 IMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 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 3.16–3.19 Å. In the seventh 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 six longer (3.19 Å) Mg–Mg bond lengths. 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 (3.18 Å) and five 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, 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 sixteen MgMg12 cuboctahedra, an edgeedge with one IMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one IMg12 cuboctahedra, and faces with fifteen MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.20 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 in a distorted single-bond geometry to seven Mg and one I atom. All Mg–Mg bond lengths are 3.13 Å. The Mg–I 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 a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one IMg12 cuboctahedra, and faces with sixteen 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 a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and seven 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, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and five 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 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 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 twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one IMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 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 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 edge, face, 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-third 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. 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 3.18 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 3.18 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. I is bonded to twelve Mg atoms to form IMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ca2Ir3RuO18 by Materials Project

Ba6Ca2RuIr3O18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.98–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.96–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.96–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are nine shorter (2.99 Å) and three longer (3.06 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CaO6 octahedra, and faces with six IrO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CaO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are nine shorter (2.99 Å) and three longer (3.00 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.25 Å) and three longer (2.28 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ca–O bond lengths are 2.26 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.92 Å) and three longer (2.07 Å) Ru–O bond length. There are three inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ir–O bond lengths. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ir–O bond lengths. In the third Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ir–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ir5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ca2Ta(RuO6)3 by Materials Project

Ba6Ca2Ta(RuO6)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TaO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.91–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.00 Å) and three longer (3.22 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.96–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CaO6 octahedra, and faces with six RuO6 octahedra. There are nine shorter (3.01 Å) and three longer (3.02 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CaO6 octahedra, faces with three equivalent TaO6 octahedra, and faces with three equivalent RuO6 octahedra. There are three shorter (3.00 Å) and nine longer (3.01 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent RuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. All Ca–O bond lengths are 2.27 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (2.27 Å) and three longer (2.28 Å) Ca–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ta–O bond lengths. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ta5+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3Fe4CoO15 by Materials Project

Sr2La3Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) La–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.92 Å) and three longer (1.97 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms. In the third O site, O is bonded to two Sr, two equivalent La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the fifth O site, O is bonded to two equivalent Sr, two La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Re by Materials Project

Mg149Re 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 ReMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.33 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Re atom. There are a spread of Mg–Mg bond distances ranging from 2.96–3.27 Å. The Mg–Re bond length is 3.00 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one ReMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the fourth 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 (3.19 Å) and four longer (3.20 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 sixteen MgMg12 cuboctahedra, an edgeedge with one ReMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 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 in a distorted single-bond geometry to nine Mg and one Re atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.32 Å. The Mg–Re bond length is 3.00 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one ReMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. 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 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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.19 Å) and four longer (3.20 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 a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the twelfth 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 3.20 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one ReMg12 cuboctahedra, and faces with fifteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and one 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 a cornercorner with one ReMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ReMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 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 3.18–3.21 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 three shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and three 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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and two longer (3.20 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. 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 four shorter (3.18 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 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 one shorter (3.18 Å) and four 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 (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of 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. 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 corner, edge, and face-sharing MgMg12 cuboctahedra. Re is bonded to twelve Mg atoms to form ReMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Ir by Materials Project

Mg149Ir 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 IrMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.34 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ir atom. There are a spread of Mg–Mg bond distances ranging from 3.20–3.26 Å. The Mg–Ir bond length is 3.00 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one IrMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the fourth 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 four longer (3.20 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 sixteen MgMg12 cuboctahedra, an edgeedge with one IrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 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 in a distorted single-bond geometry to seven Mg and one Ir atom. There are a spread of Mg–Mg bond distances ranging from 3.22–3.32 Å. The Mg–Ir bond length is 3.00 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one IrMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.23 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 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 a spread of Mg–Mg bond distances ranging from 3.19–3.21 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 3.16–3.20 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. All Mg–Mg bond lengths are 3.20 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one IrMg12 cuboctahedra, and faces with fifteen MgMg12 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 twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one IrMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.22 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 IrMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 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. 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 two shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and three 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 face, edge, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and two longer (3.20 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. 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 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 two shorter (3.18 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 two shorter (3.18 Å) and three 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 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. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Ir is bonded to twelve Mg atoms to form IrMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y2Ru3PtO18 by Materials Project

Ba6Y2Ru3PtO18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one PtO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.97–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.98–3.20 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.93–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two YO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two YO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent PtO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.19 Å) and three longer (2.26 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.22 Å) and three longer (2.24 Å) Y–O bond lengths. There are three inequivalent Ru+4.67+ sites. In the first Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. In the second Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.98 Å) and three longer (2.05 Å) Ru–O bond lengths. In the third Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ru–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.07 Å) Pt–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Pt4+ atom. In the fifth O2- site, O2- is bonded to four Ba2+, one Ru+4.67+, and one Pt4+ atom to form a mixture of distorted corner and face-sharing OBa4RuPt octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Pt by Materials Project

Mg149Pt 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 PtMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.31 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Pt atom. There are a spread of Mg–Mg bond distances ranging from 3.20–3.24 Å. The Mg–Pt bond length is 3.04 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one PtMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the fourth 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 fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one PtMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 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 3.18–3.20 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Pt atom. There are a spread of Mg–Mg bond distances ranging from 3.21–3.29 Å. The Mg–Pt bond length is 3.04 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one PtMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 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. There are six shorter (3.19 Å) and one 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, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 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 3.17–3.20 Å. 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 3.19 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one PtMg12 cuboctahedra, and faces with fifteen MgMg12 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 twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PtMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.22 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 PtMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. 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 3.18–3.20 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 two shorter (3.19 Å) and three 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 two shorter (3.19 Å) and three 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, face, 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 a mixture of edge, face, and corner-sharing 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. 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 two shorter (3.18 Å) and three 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. 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, 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. 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 edge, face, and corner-sharing MgMg12 cuboctahedra. Pt is bonded to twelve Mg atoms to form PtMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Ru by Materials Project

Mg149Ru 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 RuMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ru atom. There are a spread of Mg–Mg bond distances ranging from 3.20–3.26 Å. The Mg–Ru bond length is 3.01 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one RuMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the fourth 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 fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one RuMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen 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 two shorter (3.18 Å) and six longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ru atom. There are a spread of Mg–Mg bond distances ranging from 3.22–3.31 Å. The Mg–Ru bond length is 3.00 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one RuMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. 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 3.18–3.20 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 one shorter (3.19 Å) and four longer (3.20 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 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 a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one RuMg12 cuboctahedra, and faces with fifteen MgMg12 cuboctahedra. There are two shorter (3.16 Å) and one 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 a cornercorner with one RuMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one RuMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.21 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 3.18–3.20 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 three shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of 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 nineteenth 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 five 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. 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 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 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. 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 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. 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 corner, edge, and face-sharing MgMg12 cuboctahedra. Ru is bonded to twelve Mg atoms to form RuMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14Nb19O57 by Materials Project

Sr14Nb19O57 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.90 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.86 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are eight shorter (2.86 Å) and four longer (2.88 Å) Sr–O bond lengths. There are ten inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are five shorter (2.03 Å) and one longer (2.05 Å) Nb–O bond lengths. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.02 Å) and two longer (2.05 Å) Nb–O bond lengths. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.04 Å) Nb–O bond lengths. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.02–2.05 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.04 Å) Nb–O bond lengths. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two Nb atoms. In the third O site, O is bonded to four equivalent Sr and two Nb atoms to form distorted OSr4Nb2 octahedra that share corners with four equivalent OSr4Nb2 octahedra, corners with eight equivalent OSr2Nb2 trigonal pyramids, edges with four equivalent OSr4Nb2 octahedra, and faces with four equivalent OSr2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth O site, O is bonded in a linear geometry to two Nb atoms. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Nb atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four equivalent Sr and two Nb atoms. In the eighth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the thirteenth O site, O is bonded to two equivalent Sr and two equivalent Nb atoms to form distorted OSr2Nb2 trigonal pyramids that share corners with four equivalent OSr4Nb2 octahedra, corners with four equivalent OSr2Nb2 trigonal pyramids, edges with four equivalent OSr2Nb2 trigonal pyramids, and faces with two equivalent OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the twentieth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ba2CaU6O24 by Materials Project

K6Ba2CaU6O24 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one CaO6 octahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.06–3.16 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six UO6 octahedra. There are six shorter (3.08 Å) and six longer (3.09 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven KO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.07–3.15 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.08–3.16 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with six UO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.11 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ca–O bond lengths. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four UO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of U–O bond distances ranging from 1.91–2.19 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.97–2.18 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–O bond distances ranging from 1.97–2.17 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four UO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of U–O bond distances ranging from 1.91–2.19 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four UO6 octahedra, faces with four KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of U–O bond distances ranging from 1.90–2.20 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.97–2.18 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent U6+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two K1+, two equivalent Ba2+, and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent U6+ atoms. There are two shorter (3.07 Å) and two longer (3.08 Å) O–K bond lengths. Both O–U bond lengths are 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo7WO24 by Materials Project

K4Na4WMo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.87 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.85 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. There are five inequivalent Mo+5.43+ sites. In the first Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.03–2.11 Å. In the second Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.10 Å. In the third Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.07–2.12 Å. In the fifth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one W2+, and one Mo+5.43+ atom to form distorted OK4MoW octahedra that share corners with fourteen ONa4MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded to four equivalent Na1+, one W2+, and one Mo+5.43+ atom to form distorted ONa4MoW octahedra that share corners with ten OK4MoW octahedra and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four equivalent K1+ and two Mo+5.43+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo+5.43+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two Mo+5.43+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK4MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with four equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo+5.43+ atoms. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W2+, and one Mo+5.43+ atom to form distorted OK2Na2MoW octahedra that share corners with ten OK4Mo2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with seven OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4Mo2 octahedra, edges with two equivalent OK2Na2MoW octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with sixteen OK4MoW octahedra, edges with two equivalent OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4NbW7O24 by Materials Project

K4Na4NbW7O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven WO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.87 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.85 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.96–2.08 Å. In the fourth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. In the fifth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.98 Å) and four longer (2.01 Å) W–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with fourteen ONa4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with ten OK4W2 octahedra and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W5+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+, one Nb5+, and one W5+ atom to form distorted OK4NbW octahedra that share corners with twenty OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with four equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with five OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with sixteen OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NbNi4)3 by Materials Project

Ti(NbNi4)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.53–2.63 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.57–2.63 Å. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.54–2.64 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the second Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. In the third Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.68 Å. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. In the sixth Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded to one Ti, three Nb, and eight Ni atoms to form distorted NiTiNb3Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with four equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one TiNi12 cuboctahedra, faces with five NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SrTa5O15 by Materials Project

Na4SrTa5O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.04 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.05 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.04 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.03 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.03 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share a cornercorner with one SrO12 cuboctahedra, corners with eleven NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. There are six inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the third Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are three shorter (1.99 Å) and three longer (2.02 Å) Ta–O bond lengths. In the fourth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fifth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. In the sixth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two Ta+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Ta+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Ta+4.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.80+ atoms.

36 MATERIALS SCIENCE↗