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DOE OSTI2015

Materials Data on CsMg149 by Materials Project

CsMg149 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.42 Å) Cs–Mg bond lengths. There are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one CsMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Cs and eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.44 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CsMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one CsMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.24 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 3.16–3.24 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 sixteen MgMg12 cuboctahedra, a faceface with one CsMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 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 six shorter (3.20 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 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 (3.15 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 CsMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. In the thirteenth Mg site, Mg is bonded to one Cs and eleven Mg atoms to form distorted MgCsMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CsMg12 cuboctahedra, and faces with fifteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.40 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 a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. 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 a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are 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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CsMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.21 Å) and six longer (3.22 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 CsMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with nineteen 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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 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 corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Ca6FeCo7O24 by Materials Project

Sr2Ca6FeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.76 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.73 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.71 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.94 Å) Co–O bond length. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with fourteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the second O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with fourteen OSrCa3Co2 octahedra, edges with four OSrCa3FeCo octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with fourteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSrCa3Co2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eighth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La5Sm3Cr7FeO24 by Materials Project

Sm3La5Cr7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.76–2.78 Å. In the second 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 FeO6 octahedra, and faces with seven CrO6 octahedra. There are eleven shorter (2.76 Å) and one longer (2.77 Å) Sm–O bond lengths. There are four 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 SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the fourth 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 two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cr–O bond lengths are 1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.97 Å) Fe–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. The O–Cr bond length is 1.97 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. The O–Cr bond length is 1.96 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Cr3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on HfMg6Sb by Materials Project

Mg6HfSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Sb atoms to form distorted MgHf2Mg8Sb2 cuboctahedra that share corners with four equivalent SbHf2Mg10 cuboctahedra, corners with fourteen MgHf2Mg8Sb2 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with four equivalent HfMg10Sb2 cuboctahedra, edges with twelve MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. Both Mg–Hf bond lengths are 3.17 Å. There are one shorter (3.13 Å) and one longer (3.20 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Sb atoms to form distorted MgHf2Mg8Sb2 cuboctahedra that share corners with four equivalent SbHf2Mg10 cuboctahedra, corners with fourteen MgHf2Mg8Sb2 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with four equivalent HfMg10Sb2 cuboctahedra, edges with twelve MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. Both Mg–Hf bond lengths are 3.17 Å. There are one shorter (3.13 Å) and one longer (3.20 Å) Mg–Sb bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent SbHf2Mg10 cuboctahedra, corners with fourteen MgHf2Mg8Sb2 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with sixteen MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, faces with six equivalent HfMg10Sb2 cuboctahedra, and faces with twelve MgHf2Mg8Sb2 cuboctahedra. There are six shorter (3.14 Å) and one longer (3.16 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.24 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Sb atoms to form distorted MgHf2Mg8Sb2 cuboctahedra that share corners with four equivalent HfMg10Sb2 cuboctahedra, corners with fourteen MgHf2Mg8Sb2 cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with four equivalent SbHf2Mg10 cuboctahedra, edges with twelve MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.31 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Mg–Hf bond lengths. Both Mg–Sb bond lengths are 3.20 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Sb atoms to form distorted MgHf2Mg8Sb2 cuboctahedra that share corners with four equivalent HfMg10Sb2 cuboctahedra, corners with fourteen MgHf2Mg8Sb2 cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with four equivalent SbHf2Mg10 cuboctahedra, edges with twelve MgMg10Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra. There are one shorter (3.14 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are one shorter (3.14 Å) and one longer (3.18 Å) Mg–Hf bond lengths. Both Mg–Sb bond lengths are 3.20 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfMg10Sb2 cuboctahedra, corners with fourteen MgHf2Mg8Sb2 cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with sixteen MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with six equivalent SbHf2Mg10 cuboctahedra, and faces with twelve MgHf2Mg8Sb2 cuboctahedra. Both Mg–Hf bond lengths are 3.24 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Sb atoms to form distorted MgHf2Mg8Sb2 cuboctahedra that share corners with four equivalent SbHf2Mg10 cuboctahedra, corners with fourteen MgHf2Mg8Sb2 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with four equivalent HfMg10Sb2 cuboctahedra, edges with twelve MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.17 Å. There are one shorter (3.13 Å) and one longer (3.20 Å) Mg–Sb bond lengths. Hf is bonded to ten Mg and two equivalent Sb atoms to form distorted HfMg10Sb2 cuboctahedra that share corners with six equivalent HfMg10Sb2 cuboctahedra, corners with twelve MgHf2Mg8Sb2 cuboctahedra, edges with four equivalent SbHf2Mg10 cuboctahedra, edges with fourteen MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra. Both Hf–Sb bond lengths are 3.08 Å. Sb is bonded to ten Mg and two equivalent Hf atoms to form SbHf2Mg10 cuboctahedra that share corners with six equivalent SbHf2Mg10 cuboctahedra, corners with twelve MgHf2Mg8Sb2 cuboctahedra, edges with four equivalent HfMg10Sb2 cuboctahedra, edges with fourteen MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on Mg14CdBi by Materials Project

Mg14CdBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BiMg10Cd2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.27 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Bi2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Bi atoms to form distorted MgMg8Cd2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.28 Å. There are one shorter (3.17 Å) and one longer (3.22 Å) Mg–Cd bond lengths. There are one shorter (3.19 Å) and one longer (3.20 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Cd2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Bi atoms to form distorted MgMg8Cd2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.28 Å. There are one shorter (3.17 Å) and one longer (3.22 Å) Mg–Cd bond lengths. There are one shorter (3.19 Å) and one longer (3.20 Å) Mg–Bi bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Cd2 cuboctahedra, corners with ten MgMg8Cd2Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Cd, and one Bi atom to form distorted MgMg10CdBi cuboctahedra that share corners with eighteen MgMg10CdBi cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CdMg10Bi2 cuboctahedra, a faceface with one BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.33 Å. The Mg–Cd bond length is 3.24 Å. The Mg–Bi bond length is 3.26 Å. In the eighth Mg site, Mg is bonded to ten Mg, one Cd, and one Bi atom to form distorted MgMg10CdBi cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CdMg10Bi2 cuboctahedra, a faceface with one BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.33 Å. The Mg–Cd bond length is 3.24 Å. The Mg–Bi bond length is 3.26 Å. In the ninth Mg site, Mg is bonded to ten Mg, one Cd, and one Bi atom to form distorted MgMg10CdBi cuboctahedra that share corners with eighteen MgMg10CdBi cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CdMg10Bi2 cuboctahedra, a faceface with one BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.33 Å. The Mg–Cd bond length is 3.24 Å. The Mg–Bi bond length is 3.26 Å. In the tenth Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg10CdBi cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CdMg10Bi2 cuboctahedra, faces with three equivalent BiMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.27 Å. The Mg–Cd bond length is 3.18 Å. In the eleventh Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with eighteen MgMg10CdBi cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one BiMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Bi bond length is 3.25 Å. In the twelfth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Bi atoms to form distorted MgMg8Cd2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Bi2 cuboctahedra. There are four shorter (3.22 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (3.17 Å) and one longer (3.22 Å) Mg–Cd bond lengths. There are one shorter (3.19 Å) and one longer (3.20 Å) Mg–Bi bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Cd2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Cd is bonded to ten Mg and two equivalent Bi atoms to form CdMg10Bi2 cuboctahedra that share corners with six equivalent CdMg10Bi2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent BiMg10Cd2 cuboctahedra, edges with sixteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent BiMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Cd–Bi bond lengths are 3.27 Å. Bi is bonded to ten Mg and two equivalent Cd atoms to form BiMg10Cd2 cuboctahedra that share corners with six equivalent BiMg10Cd2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CdMg10Bi2 cuboctahedra, edges with sixteen MgMg8Cd2Bi2 cuboctahedra, faces with two equivalent CdMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on LiMg6Cu by Materials Project

LiMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Cu atoms to form LiMg10Cu2 cuboctahedra that share corners with four equivalent CuLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Cu2 cuboctahedra, corners with eight MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent CuLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.00–3.07 Å. Both Li–Cu bond lengths are 3.11 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with four equivalent LiMg10Cu2 cuboctahedra, corners with four equivalent CuLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent LiMg10Cu2 cuboctahedra, edges with two equivalent CuLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. Both Mg–Cu bond lengths are 3.06 Å. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with four equivalent LiMg10Cu2 cuboctahedra, corners with four equivalent CuLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent LiMg10Cu2 cuboctahedra, edges with two equivalent CuLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. Both Mg–Cu bond lengths are 3.06 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with eighteen MgLi2Mg8Cu2 cuboctahedra, edges with four equivalent LiMg10Cu2 cuboctahedra, edges with four equivalent CuLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. Both Mg–Li bond lengths are 3.03 Å. There are a spread of Mg–Mg bond distances ranging from 2.96–3.18 Å. Both Mg–Cu bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with eighteen MgLi2Mg8Cu2 cuboctahedra, edges with four equivalent LiMg10Cu2 cuboctahedra, edges with four equivalent CuLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.18 Å. Both Mg–Cu bond lengths are 3.00 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with eighteen MgLi2Mg8Cu2 cuboctahedra, edges with four equivalent CuLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Cu2 cuboctahedra, and faces with twelve MgLi2Mg8Cu2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. Both Mg–Cu bond lengths are 2.98 Å. In the sixth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg8Cu2 cuboctahedra, edges with four equivalent LiMg10Cu2 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with six equivalent CuLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Cu2 cuboctahedra. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Cu atoms to form distorted MgLi2Mg8Cu2 cuboctahedra that share corners with four equivalent LiMg10Cu2 cuboctahedra, corners with four equivalent CuLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent LiMg10Cu2 cuboctahedra, edges with two equivalent CuLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.04 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 3.06 Å. Cu is bonded to two equivalent Li and ten Mg atoms to form CuLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Cu2 cuboctahedra, corners with six equivalent CuLi2Mg10 cuboctahedra, corners with eight MgLi2Mg8Cu2 cuboctahedra, edges with two equivalent LiMg10Cu2 cuboctahedra, edges with sixteen MgLi2Mg8Cu2 cuboctahedra, faces with two equivalent LiMg10Cu2 cuboctahedra, faces with two equivalent CuLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on Mg14CrSb by Materials Project

Mg14CrSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SbMg10Cr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Sb2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Sb atoms to form distorted MgMg8Cr2Sb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg11Cr cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.17 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Mg–Cr bond lengths. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Cr2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Sb atoms to form distorted MgMg8Cr2Sb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr2Sb2 cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Mg–Cr bond lengths. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Sb bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Cr2 cuboctahedra, corners with ten MgMg8Cr2Sb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to ten Mg, one Cr, and one Sb atom to form distorted MgMg10CrSb cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Sb2 cuboctahedra, a faceface with one SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. The Mg–Cr bond length is 3.14 Å. The Mg–Sb bond length is 3.16 Å. In the eighth Mg site, Mg is bonded to ten Mg, one Cr, and one Sb atom to form distorted MgMg10CrSb cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Sb2 cuboctahedra, a faceface with one SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.19 Å. The Mg–Cr bond length is 3.14 Å. The Mg–Sb bond length is 3.16 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Cr atom to form distorted MgMg11Cr cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CrMg10Sb2 cuboctahedra, faces with three equivalent SbMg10Cr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Cr bond length is 3.14 Å. In the tenth Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one SbMg10Cr2 cuboctahedra, faces with three equivalent CrMg10Sb2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.18 Å. The Mg–Sb bond length is 3.18 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Cr2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. In the twelfth Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Sb atoms to form distorted MgMg8Cr2Sb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr2Sb2 cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.17 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Mg–Cr bond lengths. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Sb bond lengths. In the thirteenth Mg site, Mg is bonded to ten Mg, one Cr, and one Sb atom to form distorted MgMg10CrSb cuboctahedra that share corners with eighteen MgMg10CrSb cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Sb2 cuboctahedra, a faceface with one SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. The Mg–Cr bond length is 3.14 Å. The Mg–Sb bond length is 3.16 Å. Cr is bonded to ten Mg and two equivalent Sb atoms to form CrMg10Sb2 cuboctahedra that share corners with six equivalent CrMg10Sb2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SbMg10Cr2 cuboctahedra, edges with sixteen MgMg8Cr2Sb2 cuboctahedra, faces with two equivalent SbMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Cr–Sb bond lengths are 3.15 Å. Sb is bonded to ten Mg and two equivalent Cr atoms to form SbMg10Cr2 cuboctahedra that share corners with six equivalent SbMg10Cr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CrMg10Sb2 cuboctahedra, edges with sixteen MgMg8Cr2Sb2 cuboctahedra, faces with two equivalent CrMg10Sb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2TiFeO6 by Materials Project

Ba2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ba–O bond distances ranging from 2.86–2.96 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.88–2.95 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.89–3.01 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the third O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the eighth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the ninth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the tenth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the eleventh O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the twelfth O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on Mg6ZnGa by Materials Project

Mg6ZnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent ZnMg10Ga2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent ZnMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Zn bond lengths. Both Mg–Ga bond lengths are 3.03 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent ZnMg10Ga2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent ZnMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Zn2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.14 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Zn bond lengths. Both Mg–Ga bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10Ga2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent ZnMg10Ga2 cuboctahedra, edges with sixteen MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with six equivalent GaMg10Zn2 cuboctahedra, and faces with twelve MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.09 Å. Both Mg–Zn bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent GaMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent GaMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Ga2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. Both Mg–Zn bond lengths are 3.02 Å. There are one shorter (3.05 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent GaMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent GaMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Ga2 cuboctahedra, edges with twelve MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are one shorter (3.08 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.02 Å. There are one shorter (3.05 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent GaMg10Zn2 cuboctahedra, edges with sixteen MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, faces with six equivalent ZnMg10Ga2 cuboctahedra, and faces with twelve MgMg8Zn2Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.09 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Ga atoms to form distorted MgMg8Zn2Ga2 cuboctahedra that share corners with four equivalent ZnMg10Ga2 cuboctahedra, corners with fourteen MgMg8Zn2Ga2 cuboctahedra, edges with two equivalent ZnMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Zn bond lengths. Both Mg–Ga bond lengths are 3.03 Å. Zn is bonded to ten Mg and two equivalent Ga atoms to form distorted ZnMg10Ga2 cuboctahedra that share corners with six equivalent ZnMg10Ga2 cuboctahedra, corners with twelve MgMg8Zn2Ga2 cuboctahedra, edges with four equivalent GaMg10Zn2 cuboctahedra, edges with fourteen MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra. Both Zn–Ga bond lengths are 3.14 Å. Ga is bonded to ten Mg and two equivalent Zn atoms to form distorted GaMg10Zn2 cuboctahedra that share corners with six equivalent GaMg10Zn2 cuboctahedra, corners with twelve MgMg8Zn2Ga2 cuboctahedra, edges with four equivalent ZnMg10Ga2 cuboctahedra, edges with fourteen MgMg8Zn2Ga2 cuboctahedra, faces with two equivalent ZnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Zn2 cuboctahedra, and faces with sixteen MgMg8Zn2Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr4LaCrFe4O15 by Materials Project

Sr4LaCrFe4O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–O bond distances ranging from 1.88–1.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two equivalent La, one Cr, and one Fe atom. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra and faces with six OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Fe atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Cr, and one Fe atom. In the sixth O site, O is bonded to three Sr, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with nine OSr4Fe2 octahedra, edges with two OSr3LaFe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O site, O is bonded to three Sr, one La, and two Fe atoms to form distorted OSr3LaFe2 octahedra that share corners with eight OSr4Fe2 octahedra, edges with two OSr3LaFe2 octahedra, and faces with five OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Cr, and one Fe atom. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Cr, and one Fe atom.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on SrCaMg14 by Materials Project

SrCaMg14 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to two equivalent Ca and ten Mg atoms to form SrCa2Mg10 cuboctahedra that share corners with six equivalent SrCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaSr2Mg10 cuboctahedra, edges with sixteen MgSr2Ca2Mg8 cuboctahedra, faces with two equivalent CaSr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Sr–Ca bond lengths are 3.34 Å. There are a spread of Sr–Mg bond distances ranging from 3.31–3.43 Å. Ca is bonded to two equivalent Sr and ten Mg atoms to form CaSr2Mg10 cuboctahedra that share corners with six equivalent CaSr2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SrCa2Mg10 cuboctahedra, edges with sixteen MgSr2Ca2Mg8 cuboctahedra, faces with two equivalent SrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.27–3.41 Å. There are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SrCa2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaSr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.35 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaSr2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. In the third Mg site, Mg is bonded to two equivalent Sr, two equivalent Ca, and eight Mg atoms to form distorted MgSr2Ca2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent SrCa2Mg10 cuboctahedra, edges with two equivalent CaSr2Mg10 cuboctahedra, edges with fourteen MgSr2Ca2Mg8 cuboctahedra, faces with two equivalent SrCa2Mg10 cuboctahedra, faces with two equivalent CaSr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.32–3.38 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SrCa2Mg10 cuboctahedra, corners with four equivalent CaSr2Mg10 cuboctahedra, corners with ten MgSr2Ca2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.36 Å. In the fifth Mg site, Mg is bonded to two equivalent Sr, two equivalent Ca, and eight Mg atoms to form distorted MgSr2Ca2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent SrCa2Mg10 cuboctahedra, edges with two equivalent CaSr2Mg10 cuboctahedra, edges with fourteen MgSr2Ca2Mg8 cuboctahedra, faces with two equivalent SrCa2Mg10 cuboctahedra, faces with two equivalent CaSr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.32–3.38 Å. In the sixth Mg site, Mg is bonded to one Sr, one Ca, and ten Mg atoms to form distorted MgSrCaMg10 cuboctahedra that share corners with eighteen MgSrMg11 cuboctahedra, edges with two equivalent SrCa2Mg10 cuboctahedra, edges with two equivalent CaSr2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one SrCa2Mg10 cuboctahedra, a faceface with one CaSr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.43 Å. In the seventh Mg site, Mg is bonded to one Sr, one Ca, and ten Mg atoms to form distorted MgSrCaMg10 cuboctahedra that share corners with eighteen MgSrMg11 cuboctahedra, edges with two equivalent SrCa2Mg10 cuboctahedra, edges with two equivalent CaSr2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one SrCa2Mg10 cuboctahedra, a faceface with one CaSr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.43 Å. In the eighth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgSrMg11 cuboctahedra, edges with two equivalent CaSr2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaSr2Mg10 cuboctahedra, faces with three equivalent SrCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are one shorter (3.32 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to one Sr and eleven Mg atoms to form distorted MgSrMg11 cuboctahedra that share corners with eighteen MgSrMg11 cuboctahedra, edges with two equivalent SrCa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one SrCa2Mg10 cuboctahedra, faces with three equivalent CaSr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.34 Å. In the tenth Mg site, Mg is bonded to two equivalent Sr, two equivalent Ca, and eight Mg atoms to form distorted MgSr2Ca2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent SrCa2Mg10 cuboctahedra, edges with two equivalent CaSr2Mg10 cuboctahedra, edges with fourteen MgSrCaMg10 cuboctahedra, faces with two equivalent SrCa2Mg10 cuboctahedra, faces with two equivalent CaSr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.32–3.38 Å. In the eleventh Mg site, Mg is bonded to two equivalent Sr, two equivalent Ca, and eight Mg atoms to form distorted MgSr2Ca2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent SrCa2Mg10 cuboctahedra, edges with two equivalent CaSr2Mg10 cuboctahedra, edges with fourteen MgSrCaMg10 cuboctahedra, faces with two equivalent SrCa2Mg10 cuboctahedra, faces with two equivalent CaSr2Mg10 cuboctahedra, and faces with sixteen MgSr2Ca2Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on YMg6Nb by Materials Project

Mg6YNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form MgY2Mg8Nb2 cuboctahedra that share corners with four equivalent YMg10Nb2 cuboctahedra, corners with four equivalent NbY2Mg10 cuboctahedra, corners with ten MgY2Mg8Nb2 cuboctahedra, edges with two equivalent YMg10Nb2 cuboctahedra, edges with two equivalent NbY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. There are one shorter (3.21 Å) and one longer (3.25 Å) Mg–Y bond lengths. There are one shorter (3.20 Å) and one longer (3.26 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form MgY2Mg8Nb2 cuboctahedra that share corners with four equivalent YMg10Nb2 cuboctahedra, corners with four equivalent NbY2Mg10 cuboctahedra, corners with ten MgY2Mg8Nb2 cuboctahedra, edges with two equivalent YMg10Nb2 cuboctahedra, edges with two equivalent NbY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. There are one shorter (3.21 Å) and one longer (3.25 Å) Mg–Y bond lengths. There are one shorter (3.20 Å) and one longer (3.26 Å) Mg–Nb bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form distorted MgY2Mg8Nb2 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent YMg10Nb2 cuboctahedra, edges with four equivalent NbY2Mg10 cuboctahedra, edges with ten MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.41 Å. Both Mg–Y bond lengths are 3.21 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form distorted MgY2Mg8Nb2 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent YMg10Nb2 cuboctahedra, edges with four equivalent NbY2Mg10 cuboctahedra, edges with ten MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.40 Å. Both Mg–Y bond lengths are 3.21 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent YMg10Nb2 cuboctahedra, edges with fourteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with six equivalent NbY2Mg10 cuboctahedra, and faces with twelve MgY2Mg8Nb2 cuboctahedra. There are two shorter (3.22 Å) and one longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.21 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent NbY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, faces with six equivalent YMg10Nb2 cuboctahedra, and faces with twelve MgY2Mg8Nb2 cuboctahedra. The Mg–Mg bond length is 3.06 Å. Both Mg–Nb bond lengths are 3.14 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Nb atoms to form distorted MgY2Mg8Nb2 cuboctahedra that share corners with eighteen MgY2Mg8Nb2 cuboctahedra, edges with four equivalent YMg10Nb2 cuboctahedra, edges with four equivalent NbY2Mg10 cuboctahedra, edges with ten MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.41 Å. Both Mg–Y bond lengths are 3.21 Å. Both Mg–Nb bond lengths are 3.11 Å. Y is bonded to ten Mg and two equivalent Nb atoms to form YMg10Nb2 cuboctahedra that share corners with four equivalent NbY2Mg10 cuboctahedra, corners with six equivalent YMg10Nb2 cuboctahedra, corners with eight MgY2Mg8Nb2 cuboctahedra, edges with two equivalent NbY2Mg10 cuboctahedra, edges with sixteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra. Both Y–Nb bond lengths are 3.21 Å. Nb is bonded to ten Mg and two equivalent Y atoms to form NbY2Mg10 cuboctahedra that share corners with four equivalent YMg10Nb2 cuboctahedra, corners with six equivalent NbY2Mg10 cuboctahedra, corners with eight MgY2Mg8Nb2 cuboctahedra, edges with two equivalent YMg10Nb2 cuboctahedra, edges with sixteen MgY2Mg8Nb2 cuboctahedra, faces with two equivalent YMg10Nb2 cuboctahedra, faces with two equivalent NbY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Materials Data on Sr10Mg2Fe3(MoO6)5 by Materials Project

Sr10Mg2Fe3(MoO6)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three equivalent FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.50–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.50–3.11 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mg–O bond distances ranging from 1.96–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mg–O bond distances ranging from 1.97–2.18 Å. There are six inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.85–2.07 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.85–2.06 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mo–O bond distances ranging from 1.85–2.14 Å. In the fourth Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mo–O bond distances ranging from 1.84–2.16 Å. In the fifth Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mo–O bond distances ranging from 1.84–2.16 Å. In the sixth Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mo–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Fe–O bond distances ranging from 1.90–2.13 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Materials Data on Mg149Ni by Materials Project

Mg149Ni is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one NiMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with sixteen MgMg11Ni cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. In the second Mg site, Mg is bonded to eleven Mg and one Ni atom to form distorted MgMg11Ni cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one NiMg12 cuboctahedra, and faces with fifteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.23 Å. The Mg–Ni bond length is 3.04 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ni cuboctahedra, an edgeedge with one NiMg12 cuboctahedra, edges with thirteen 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 fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one NiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.28 Å. The Mg–Ni bond length is 3.04 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one NiMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, a faceface with one NiMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one NiMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one NiMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with eighteen MgMg11Ni cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, 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 two shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2Sr(IrO3)3 by Materials Project

Ba2Sr(IrO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with two BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. 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 three equivalent BaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–3.01 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.98 Å) Sr–O bond lengths. There are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sr2+, and two Ir4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdCu4Sn4Pd4 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.94 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdSn4Pd8 cuboctahedra, edges with eight CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Pd–Pd bond lengths. There are two shorter (2.80 Å) and two longer (2.85 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. Both Pd–Pd bond lengths are 2.97 Å. Both Pd–Cu bond lengths are 2.78 Å. All Pd–Sn bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu2Sn4Pd6 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight CuSn4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.84 Å. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu2Sn4Pd6 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdSn4Pd8 cuboctahedra. All Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra. All Cu–Cu bond lengths are 2.81 Å. All Cu–Sn bond lengths are 2.84 Å. In the third Cu site, Cu is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.84 Å. Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdSn4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm4CrFe33C4 by Materials Project

Sm4CrFe33C4 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 distorted bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.40 Å. Both Sm–C bond lengths are 2.54 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.40 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.31–2.75 Å. There are thirty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the second Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with eleven FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. The Fe–C bond length is 1.92 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.92 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–C bond length is 1.86 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.49 Å. The Fe–C bond length is 1.86 Å. In the seventeenth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-second Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twenty-fifth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.67 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.68 Å. In the twenty-eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the twenty-ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four CSm2Fe4 octahedra. Both Fe–Fe bond lengths are 2.65 Å. In the thirtieth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm3CrFe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. The Fe–Fe bond length is 2.69 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are four inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3CrFe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with six FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedr

36 MATERIALS SCIENCE↗

DOE OSTI2019

Materials Data on BaMg149 by Materials Project

BaMg149 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ba–Mg bond lengths are 3.39 Å. There are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one BaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.48 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one BaMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one BaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with eighteen 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 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 seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one BaMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 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 (3.21 Å) and six longer (3.23 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 3.19–3.25 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 3.18–3.21 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.17 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one BaMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the thirteenth Mg site, Mg is bonded to one Ba and eleven Mg atoms to form distorted MgBaMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one BaMg12 cuboctahedra, and faces with fifteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.40 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 (3.21 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are 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 face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the 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 3.19–3.21 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one BaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.24 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 BaMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.25 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.20 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 face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. In the 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 (3.20 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 face, edge, 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 face, edge, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗