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DOE OSTI2020

Materials Data on LiMg by Materials Project

LiMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven LiLi4Mg8 cuboctahedra, edges with eleven MgLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.08–3.12 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven MgLi6Mg6 cuboctahedra, edges with eleven LiLi8Mg4 cuboctahedra, faces with eight LiLi8Mg4 cuboctahedra, and faces with twelve MgLi6Mg6 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. All Li–Mg bond lengths are 3.11 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with six MgLi4Mg8 cuboctahedra, edges with twelve LiLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.09 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with six LiLi8Mg4 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven LiLi4Mg8 cuboctahedra, edges with eleven MgLi4Mg8 cuboctahedra, faces with eight MgLi6Mg6 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven MgLi6Mg6 cuboctahedra, edges with eleven LiLi8Mg4 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaMn5O15 by Materials Project

Sr4LaMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- 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, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- 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, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are ten shorter (2.69 Å) and two longer (2.75 Å) La–O bond lengths. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 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 Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 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 Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3NdFe34 by Materials Project

Tb3NdFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.30 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.77 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.78 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.78 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.78 Å. In the fifth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the sixth Fe site, Fe is bonded to two Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb3Fe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.47 Å. In the eighth Fe site, Fe is bonded to two Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the ninth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.63 Å. In the tenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the eleventh Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTbNdFe10 cuboctahedra, edges with eight FeTb2Fe10 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.63 Å. In the twelfth Fe site, Fe is bonded to three Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with eight FeTbNdFe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the thirteenth Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTbNd2Fe9 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb3Fe9 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTbNdFe10 cuboctahedra, edges with eight FeTb2Fe10 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with eight FeTbNdFe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.51 Å. In the twentieth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. In the twenty-first Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.48 Å. In the twenty-second Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. The Fe–Fe bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg5 by Materials Project

Mg5Tm is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent TmTm2Mg10 cuboctahedra, edges with ten MgTm4Mg8 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent TmTm2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.34 Å. All Mg–Tm bond lengths are 3.27 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent TmTm2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.28 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with fifteen MgTm4Mg8 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Tm bond lengths are 3.33 Å. Tm is bonded to ten Mg and two equivalent Tm atoms to form TmTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Tm–Tm bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4La(CoO3)5 by Materials Project

Sr4La(CoO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- 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, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- 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, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.73 Å. There are three inequivalent Co+3.80+ sites. In the first Co+3.80+ site, Co+3.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the second Co+3.80+ site, Co+3.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There is two shorter (1.85 Å) and four longer (1.98 Å) Co–O bond length. In the third Co+3.80+ site, Co+3.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Co+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Co+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Co+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Co+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Co+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeSm3Nb2(CuO5)4 by Materials Project

Sr4Sm3CeNb2(CuO5)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.80–2.97 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 2.67–3.17 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.80–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.83 Å) Sr–O bond lengths. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.67 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.53 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.68 Å) Sm–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.53 Å) Ce–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is five shorter (1.97 Å) and one longer (2.02 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.18 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.22 Å) Cu–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Sm2 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve OSr2Sm2Cu2 octahedra, corners with four equivalent OSm4 tetrahedra, edges with two OSr2Sm2Cu2 octahedra, and edges with four equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms to form distorted OSr2Sm2Cu2 octahedra that share corners with two equivalent OSr2Sm2Cu2 octahedra, corners with six equivalent OSm4 tetrahedra, edges with two equivalent OSr2Sm2Cu2 octahedra, an edgeedge with one OSm4 tetrahedra, and faces with four equivalent OSr2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms to form distorted OSr2Sm2Cu2 octahedra that share corners with two equivalent OSr2Sm2Cu2 octahedra, corners with six equivalent OSm4 tetrahedra, edges with two equivalent OSr2Sm2Cu2 octahedra, an edgeedge with one OSm4 tetrahedra, and faces with four equivalent OSr2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the seventh O2- site, O2- is bonded in a linear geometry to four Sr2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Sr2+, one Nb5+, and one Cu+2.25+ atom to form a mixture of distorted edge and corner-sharing OSr4NbCu octahedra. The corner-sharing octahedral tilt angles are 10°. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Nb5+, and one Cu+2.25+ atom. In the eleventh O2- site, O2- is bonded to four equivalent Sr2+, one Nb5+, and one Cu+2.25+ atom to form a mixture of distorted edge and corner-sharing OSr4NbCu octahedra. The corner-sharing octahedral tilt angles are 13°. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Nb5+, and one Cu+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5In by Materials Project

Mg5In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent InMg10In2 cuboctahedra, edges with ten MgMg10In2 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen 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 eight Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent InMg10In2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. All Mg–In bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent InMg10In2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg8In4 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–In bond lengths are 3.21 Å. In is bonded to ten Mg and two equivalent In atoms to form distorted InMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both In–In bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form distorted MgMg2Ti10 cuboctahedra that share corners with six MgMg2Ti10 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, edges with twelve MgMg2Ti10 cuboctahedra, faces with eight MgMg2Ti10 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ti bond distances ranging from 2.90–3.00 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg2Ti10 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.00–3.05 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eight TiMg4Ti8 cuboctahedra, corners with ten MgMg2Ti10 cuboctahedra, edges with six MgMg2Ti10 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six TiMg4Ti8 cuboctahedra, and faces with fourteen MgMg2Ti10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.04 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.28 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight MgMg2Ti10 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg2Ti10 cuboctahedra, faces with six MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–3.11 Å. In the second Ti site, Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six TiMg4Ti8 cuboctahedra, corners with twelve MgMg2Ti10 cuboctahedra, edges with six equivalent MgMg8Ti4 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with eight MgMg2Ti10 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. In the third Ti site, Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six TiMg4Ti8 cuboctahedra, corners with twelve MgMg2Ti10 cuboctahedra, edges with six equivalent MgMg8Ti4 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg2Ti10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.46 Å) and three longer (3.48 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with eight CeCe9Mg3 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.46 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe9Mg3 cuboctahedra, and faces with thirteen MgCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Ce bond lengths are 3.48 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.59 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe9Mg3 cuboctahedra. All Ce–Ce bond lengths are 3.12 Å. In the third Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe6Mg6 cuboctahedra, faces with seven CeCe9Mg3 cuboctahedra, and faces with thirteen MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Ce bond distances ranging from 3.49–3.59 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with eight equivalent MgCe10Mg2 cuboctahedra, edges with ten CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.35–3.62 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.73 Å. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. There are two shorter (3.41 Å) and four longer (3.59 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe12 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.41 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. Both Ce–Ce bond lengths are 3.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4TiFe33 by Materials Project

Sm4TiFe33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to one Ti and eighteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.35 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.29 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.28 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.38–2.79 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the third Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the sixth Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm3TiFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the seventh Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3TiFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the ninth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the eleventh Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the twelfth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.82 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are one shorter (2.55 Å) and one longer (2.79 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are one shorter (2.54 Å) and one longer (2.82 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.76 Å) Fe–Fe bond lengths. In the nineteenth 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 twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa3 by Materials Project

BaLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded to twelve La atoms to form BaLa12 cuboctahedra that share corners with six equivalent BaLa12 cuboctahedra, corners with twelve LaBa4La8 cuboctahedra, edges with eighteen LaBa4La8 cuboctahedra, faces with eight equivalent BaLa12 cuboctahedra, and faces with twelve LaBa4La8 cuboctahedra. There are a spread of Ba–La bond distances ranging from 3.93–3.97 Å. There are five inequivalent La sites. In the first La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the second La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. All La–La bond lengths are 3.76 Å. In the third La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the fourth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are one shorter (3.72 Å) and one longer (4.22 Å) La–La bond lengths. In the fifth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ti by Materials Project

Mg5Ti crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six equivalent TiMg10Ti2 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. Both Mg–Ti bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg10Ti2 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with five equivalent TiMg10Ti2 cuboctahedra, and faces with fifteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.13 Å. There are two shorter (3.12 Å) and one longer (3.15 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Ti atom to form distorted MgMg11Ti cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 3.07 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. Both Mg–Ti bond lengths are 3.11 Å. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa2Co3 by Materials Project

NdCo3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.94–3.27 Å. All Nd–Ga bond lengths are 3.17 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. All Nd–Co bond lengths are 3.09 Å. There are four shorter (3.35 Å) and eight longer (3.36 Å) Nd–Ga bond lengths. In the third Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.27 Å. There are two shorter (3.17 Å) and four longer (3.18 Å) Nd–Ga bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the fourth Co site, Co is bonded to four Nd, four Co, and four Ga atoms to form CoNd4Ga4Co4 cuboctahedra that share corners with eight CoNd4Ga4Co4 cuboctahedra, corners with eight GaNd4Ga2Co6 cuboctahedra, edges with ten GaNd4Ga2Co6 cuboctahedra, faces with four GaNd4Ga2Co6 cuboctahedra, and faces with six CoNd4Ga4Co4 cuboctahedra. All Co–Ga bond lengths are 2.53 Å. In the fifth Co site, Co is bonded to four Nd, four equivalent Co, and four Ga atoms to form distorted CoNd4Ga4Co4 cuboctahedra that share corners with eight equivalent CoNd4Ga4Co4 cuboctahedra, corners with eight GaNd4Ga2Co6 cuboctahedra, edges with ten GaNd4Ga2Co6 cuboctahedra, faces with four GaNd4Ga2Co6 cuboctahedra, and faces with six CoNd4Ga4Co4 cuboctahedra. All Co–Ga bond lengths are 2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four Nd, six Co, and two Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. Both Ga–Ga bond lengths are 2.70 Å. In the second Ga site, Ga is bonded to four Nd, six Co, and two equivalent Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two equivalent CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. Both Ga–Ga bond lengths are 2.70 Å. In the third Ga site, Ga is bonded to four Nd, six Co, and two Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. In the fourth Ga site, Ga is bonded to four Nd, six Co, and two equivalent Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two equivalent CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni2 by Materials Project

Fe3Ni2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with twelve FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe8Ni4 cuboctahedra, edges with sixteen FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe8Ni4 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to four equivalent Fe and eight Ni atoms to form FeFe4Ni8 cuboctahedra that share corners with twelve FeFe8Ni4 cuboctahedra, edges with eight FeFe8Ni4 cuboctahedra, edges with sixteen NiFe8Ni4 cuboctahedra, faces with eight NiFe8Ni4 cuboctahedra, and faces with ten FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to four equivalent Fe and eight equivalent Ni atoms to form FeFe4Ni8 cuboctahedra that share corners with twelve FeFe4Ni8 cuboctahedra, edges with eight equivalent FeFe4Ni8 cuboctahedra, edges with sixteen equivalent NiFe8Ni4 cuboctahedra, faces with eight equivalent NiFe8Ni4 cuboctahedra, and faces with ten FeFe4Ni8 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.53 Å. In the fourth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent FeFe12 cuboctahedra, corners with eight equivalent NiFe8Ni4 cuboctahedra, edges with eight equivalent NiFe8Ni4 cuboctahedra, edges with sixteen equivalent FeFe8Ni4 cuboctahedra, faces with two equivalent NiFe8Ni4 cuboctahedra, and faces with sixteen FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Fe and four equivalent Ni atoms to form NiFe8Ni4 cuboctahedra that share corners with four equivalent FeFe12 cuboctahedra, corners with eight NiFe8Ni4 cuboctahedra, edges with four equivalent NiFe8Ni4 cuboctahedra, edges with twenty FeFe8Ni4 cuboctahedra, faces with nine FeFe8Ni4 cuboctahedra, and faces with nine NiFe8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight Fe and four equivalent Ni atoms to form NiFe8Ni4 cuboctahedra that share corners with twelve NiFe8Ni4 cuboctahedra, edges with eight NiFe8Ni4 cuboctahedra, edges with sixteen FeFe4Ni8 cuboctahedra, faces with eight FeFe4Ni8 cuboctahedra, and faces with ten NiFe8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd5 by Materials Project

MgCd5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with eighteen CdMg2Cd10 cuboctahedra, faces with two equivalent MgMg2Cd10 cuboctahedra, and faces with eighteen CdMg2Cd10 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.20 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with six equivalent MgMg2Cd10 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.22 Å. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with two equivalent MgMg2Cd10 cuboctahedra, edges with sixteen CdMg2Cd10 cuboctahedra, faces with five equivalent MgMg2Cd10 cuboctahedra, and faces with fifteen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.09–3.20 Å. In the third Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with three equivalent MgMg2Cd10 cuboctahedra, edges with fifteen CdMg2Cd10 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.21 Å. In the fourth Cd site, Cd is bonded to one Mg and eleven Cd atoms to form distorted CdMgCd11 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with four equivalent MgMg2Cd10 cuboctahedra, edges with fourteen CdMg2Cd10 cuboctahedra, faces with four equivalent MgMg2Cd10 cuboctahedra, and faces with sixteen CdMg2Cd10 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.20 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with three equivalent MgMg2Cd10 cuboctahedra, edges with fifteen CdMg2Cd10 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5In by Materials Project

Mg5In crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with six equivalent InMg10In2 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. Both Mg–In bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. Both Mg–In bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to eleven Mg and one In atom to form distorted MgMg11In cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg10In2 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. The Mg–In bond length is 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.23 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with two equivalent InMg10In2 cuboctahedra, edges with sixteen MgMg10In2 cuboctahedra, faces with five equivalent InMg10In2 cuboctahedra, and faces with fifteen MgMg10In2 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. All Mg–In bond lengths are 3.21 Å. In is bonded to ten Mg and two equivalent In atoms to form distorted InMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg10In2 cuboctahedra. Both In–In bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg5 by Materials Project

Mg5Y is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent YY2Mg10 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.26 Å) and ten longer (3.27 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.31 Å. All Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.29 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.33 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 six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Y bond lengths are 3.29 Å. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Y–Y bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗