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Materials Data on La4Sm4Co7CuO24 by Materials Project

Sm4La4Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.71 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.67–2.71 Å. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are nine shorter (2.68 Å) and three longer (2.69 Å) Sm–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are three shorter (2.72 Å) and nine longer (2.73 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. There are five inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.93 Å) Co–O bond length. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.88 Å) and four longer (1.91 Å) Co–O bond length. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.90 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.94 Å) and one longer (1.95 Å) Co–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cu–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.14+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Co+3.14+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.14+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.14+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4TiMn7O24 by Materials Project

Sr4Ca4TiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.76 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.73 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. There are five inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.92 Å) and three longer (1.93 Å) Mn–O bond length. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.92 Å) and five longer (1.93 Å) Mn–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on AcMg149 by Materials Project

Mg149Ac 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 corners with eighteen MgAcMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one AcMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.23 Å. In the third Mg site, Mg is bonded to eleven Mg and one Ac atom to form distorted MgAcMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one AcMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.46 Å. The Mg–Ac bond length is 3.36 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one AcMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one AcMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.23 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 a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one AcMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.26 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.22 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 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 a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.16 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one AcMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Ac atom to form distorted MgAcMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one AcMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.38 Å. The Mg–Ac bond length is 3.36 Å. In the fourteenth 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 3.19–3.21 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and five longer (3.21 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 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 three shorter (3.19 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one AcMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.23 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 AcMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 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 (3.21 Å) and two longer (3.22 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 (3.20 Å) and two longer (3.22 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 a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. 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. There are two shorter (3.20 Å) and one longer (3.21 Å) Mg–Mg bond lengths. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Ac is bonded to twelve Mg atoms to form AcMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on TbMg149 by Materials Project

Mg149Tb is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgTbMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.20 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one TbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the third Mg site, Mg is bonded to eleven Mg and one Tb atom to form distorted MgTbMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.32 Å. The Mg–Tb bond length is 3.25 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TbMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.19 Å) and seven 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 eighteen MgMg12 cuboctahedra, an edgeedge with one TbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 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 (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.23 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one TbMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Tb atom to form MgTbMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TbMg12 cuboctahedra, and faces with nineteen MgTbMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.26 Å. The Mg–Tb bond length is 3.25 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 (3.19 Å) and six longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and five longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TbMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgTbMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are 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, face, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TbMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.21 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. Tb is bonded to twelve Mg atoms to form TbMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on HoMg149 by Materials Project

Mg149Ho is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgHoMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one HoMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. In the third Mg site, Mg is bonded to eleven Mg and one Ho atom to form MgHoMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one HoMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. The Mg–Ho bond length is 3.26 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one HoMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are eight shorter (3.20 Å) and one longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one HoMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of 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 seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one HoMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.23 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one HoMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Ho atom to form MgHoMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one HoMg12 cuboctahedra, and faces with nineteen MgHoMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.26 Å. The Mg–Ho bond length is 3.25 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 five shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.20 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one HoMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgHoMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of 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 eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgHoMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one HoMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.21 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 3.20 Å. Ho is bonded to twelve Mg atoms to form HoMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Be by Materials Project

Mg149Be is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Be atom to form distorted MgMg11Be cuboctahedra that share corners with eighteen MgMg11Be cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, a faceface with one BeMg12 cuboctahedra, and faces with nineteen MgMg11Be cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. The Mg–Be bond length is 3.09 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Be cuboctahedra, an edgeedge with one BeMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Be cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Be cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Be cuboctahedra, an edgeedge with one BeMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Be cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one BeMg12 cuboctahedra, corners with seventeen MgMg11Be cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, and faces with twenty MgMg11Be cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Be cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, and faces with twenty 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 to eleven Mg and one Be atom to form distorted MgMg11Be cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, a faceface with one BeMg12 cuboctahedra, and faces with nineteen MgMg11Be cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. The Mg–Be bond length is 3.08 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one BeMg12 cuboctahedra, edges with seventeen MgMg11Be cuboctahedra, and faces with twenty MgMg11Be cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are five shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, and faces with twenty MgMg11Be cuboctahedra. There are two shorter (3.17 Å) and five longer (3.18 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Be cuboctahedra, a faceface with one BeMg12 cuboctahedra, and faces with nineteen MgMg11Be cuboctahedra. There are one shorter (3.16 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one BeMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one BeMg12 cuboctahedra, corners with seventeen MgMg11Be cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Be cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Be cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Be cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Be cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. 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, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are one shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. 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 edge, face, and corner-sharing MgMg12 cuboctahedra. Be is bonded to twelve Mg atoms to form BeMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Be cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe31Si3 by Materials Project

Sm4Fe31Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.26 Å. Both Sm–Si bond lengths are 3.11 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.27 Å. The Sm–Si bond length is 3.12 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Si atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.27 Å. There are one shorter (3.18 Å) and two longer (3.21 Å) Sm–Si bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Si atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.26 Å. There are two shorter (3.18 Å) and one longer (3.21 Å) Sm–Si bond lengths. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. The Fe–Si bond length is 2.50 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. The Fe–Si bond length is 2.51 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. There are one shorter (2.51 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. The Fe–Si bond length is 2.63 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. The Fe–Si bond length is 2.50 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.62 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.62 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. The Fe–Si bond length is 2.51 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. There are one shorter (2.51 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with ten FeSm3Fe7Si2 cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. The Fe–Si bond length is 2.41 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share a cornercorner with one SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe8Si cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Si bond length is 2.42 Å. In the fifteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share a cornercorner with one SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Fe–Si bond lengths. In the sixteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with two SiSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. The Fe–Si bond length is 2.42 Å. In the seventeenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with ten FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Si2 cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the eighteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with eleven FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. The Fe–Si bond length is 2.41 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.62 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.63 Å. In the twenty-first Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Si atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–Si bond length is 2.60 Å. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Si atoms. The Fe–Fe bond length is 2.64 Å. Both Fe–Si bond lengths are 2.59 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with six FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with three SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Si2 cuboctahedra, faces with three SiSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Si cuboctahedra. There are one shorter (2.45 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with three SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, faces with three SiSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Si cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form distorted FeSm3Fe8Si cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe7Si2 cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.47 Å. In the twenty-ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with five SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe7Si2 cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the thirtieth Fe site, Fe is bonded to three Sm, seven Fe, and two Si atoms to form distorted FeSm3Fe7Si2 cuboctahedra that share corners with five SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Si bond lengths. In the thirty-first Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form distorted FeSm3Fe8Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to three Sm and nine Fe atoms to form SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the second Si site, Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the third Si site, Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with fifteen FeSm3Fe8Si cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Sn by Materials Project

Mg149Sn is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Sn atom to form distorted MgMg11Sn cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with nineteen MgMg11Sn cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. The Mg–Sn bond length is 3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, an edgeedge with one SnMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Sn cuboctahedra. There are six shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, an edgeedge with one SnMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Sn cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SnMg12 cuboctahedra, corners with seventeen MgMg11Sn cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, and faces with twenty MgMg11Sn cuboctahedra. There are three shorter (3.17 Å) and five longer (3.18 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SnMg12 cuboctahedra, edges with seventeen MgMg11Sn cuboctahedra, and faces with twenty MgMg11Sn cuboctahedra. There are four shorter (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, and faces with twenty MgMg11Sn cuboctahedra. There are five shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with nineteen MgMg11Sn cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Sn atom to form distorted MgMg11Sn cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Sn cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with nineteen MgMg11Sn cuboctahedra. There are three shorter (3.17 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–Sn bond length is 3.20 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty 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 MgMg12 cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.17 Å) and six longer (3.18 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Sn cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth 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 (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SnMg12 cuboctahedra, corners with seventeen MgMg11Sn cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Sn cuboctahedra. There are three shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are 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. There are three shorter (3.18 Å) and three 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 corner, edge, and face-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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the 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. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Sn cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Si by Materials Project

Mg149Si is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with nineteen MgMg11Si cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. The Mg–Si bond length is 3.14 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, an edgeedge with one SiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Si cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, an edgeedge with one SiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Si cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SiMg12 cuboctahedra, corners with seventeen MgMg11Si cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, and faces with twenty MgMg11Si cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with nineteen MgMg11Si cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Si bond length is 3.12 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SiMg12 cuboctahedra, edges with seventeen MgMg11Si cuboctahedra, and faces with twenty MgMg11Si cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, and faces with twenty MgMg11Si cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Si cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with nineteen MgMg11Si cuboctahedra. There are one shorter (3.16 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.18 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SiMg12 cuboctahedra, corners with seventeen MgMg11Si cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Si cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Si cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and one 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 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 a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, 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 (3.19 Å) and two longer (3.21 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. Si is bonded to twelve Mg atoms to form SiMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on EuMg149 by Materials Project

Mg149Eu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgEuMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one EuMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the third Mg site, Mg is bonded to eleven Mg and one Eu atom to form MgEuMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one EuMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.38 Å. The Mg–Eu bond length is 3.30 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one EuMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one EuMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one EuMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.25 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.23 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 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 two shorter (3.16 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one EuMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Eu atom to form MgEuMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one EuMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.31 Å. The Mg–Eu bond length is 3.31 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and seven longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and five longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one EuMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.21 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 EuMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are one shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. Eu is bonded to twelve Mg atoms to form EuMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.03 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 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 three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.48–3.11 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Ta atoms. In the sixth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the seventh O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, one Ta, and one Al atom. In the tenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the twelfth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with eight OSr3NdAl2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Nd, and two Ta atoms. In the fourteenth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the nineteenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra, edges with two equivalent OSr3NdAl2 octahedra, and faces with two OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the twentieth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two Al atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the twenty-second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twenty-third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CaMg149 by Materials Project

CaMg149 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Ca–Mg bond lengths are 3.28 Å. There are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCaMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.20 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one CaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the third Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.34 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CaMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one CaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 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 a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one CaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and seven longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of 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 seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CaMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of 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 twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. 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. There are one shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.93 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.89 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.91 Å) and four longer (1.96 Å) Al–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Ta atoms. In the third O site, O is bonded to three Sr, one La, and two equivalent Al atoms to form distorted OSr3LaAl2 octahedra that share corners with two equivalent OSr3LaAl2 octahedra and faces with eight OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the sixth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eleventh O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on PmMg149 by Materials Project

Mg149Pm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgPmMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one PmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the third Mg site, Mg is bonded to eleven Mg and one Pm atom to form distorted MgPmMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.34 Å. The Mg–Pm bond length is 3.26 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one PmMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six 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 eighteen MgMg12 cuboctahedra, an edgeedge with one PmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.23 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are 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 MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one PmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Pm atom to form MgPmMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PmMg12 cuboctahedra, and faces with nineteen MgPmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. The Mg–Pm bond length is 3.26 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one PmMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgPmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. Pm is bonded to twelve Mg atoms to form PmMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149P by Materials Project

Mg149P is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one P atom to form distorted MgMg11P cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg11P cuboctahedra, a faceface with one PMg12 cuboctahedra, and faces with nineteen MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.24 Å. The Mg–P bond length is 3.13 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, an edgeedge with one PMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, an edgeedge with one PMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one PMg12 cuboctahedra, corners with seventeen MgMg11P cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to eleven Mg and one P atom to form distorted MgMg11P cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11P cuboctahedra, a faceface with one PMg12 cuboctahedra, and faces with nineteen MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. The Mg–P bond length is 3.11 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one PMg12 cuboctahedra, edges with seventeen MgMg11P cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.19 Å) Mg–Mg bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are two shorter (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11P cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11P cuboctahedra, a faceface with one PMg12 cuboctahedra, and faces with nineteen MgMg11P cuboctahedra. There are one shorter (3.16 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are seven shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one PMg12 cuboctahedra, corners with seventeen MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11P cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are five shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11P cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. P is bonded to twelve Mg atoms to form PMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11P cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SrMg149 by Materials Project

SrMg149 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Sr–Mg bond lengths are 3.34 Å. There are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgSrMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. In the third Mg site, Mg is bonded to one Sr and eleven Mg atoms to form distorted MgSrMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.42 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SrMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 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 3.19–3.22 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.25 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.21 Å) and six longer (3.22 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the thirteenth Mg site, Mg is bonded to one Sr and eleven Mg atoms to form distorted MgSrMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and seven longer (3.21 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and five longer (3.21 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are seven shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.23 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 SrMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.22 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.22 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on PrMg149 by Materials Project

Mg149Pr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgPrMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one PrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. In the third Mg site, Mg is bonded to eleven Mg and one Pr atom to form distorted MgPrMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.36 Å. The Mg–Pr bond length is 3.28 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one PrMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one PrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.23 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one PrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Pr atom to form MgPrMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PrMg12 cuboctahedra, and faces with nineteen MgPrMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.29 Å. The Mg–Pr bond length is 3.28 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form 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 seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one PrMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgPrMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgPrMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one PrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. Pr is bonded to twelve Mg atoms to form PrMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Zr by Materials Project

Mg149Zr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one ZrMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg11Zr cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. In the second Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ZrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. The Mg–Zr bond length is 3.15 Å. 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 four shorter (3.18 Å) and six longer (3.19 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Zr cuboctahedra, an edgeedge with one ZrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Zr cuboctahedra, an edgeedge with one ZrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ZrMg12 cuboctahedra, and faces with nineteen MgMg11Zr cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. The Mg–Zr bond length is 3.15 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Zr cuboctahedra, a faceface with one ZrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the 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 3.19 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 a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Zr cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one ZrMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the thirteenth 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 fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one ZrMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Zr cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of 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 sixteenth 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 one 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 four shorter (3.18 Å) and two 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 two longer (3.18 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one ZrMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, 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 a spread of Mg–Mg bond distances ranging from 3.16–3.19 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. 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, face, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 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. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Zr cuboctahedra.

36 MATERIALS SCIENCE↗