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Materials Data on YZr2Ni15 by Materials Project

YZr2Ni15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–2.99 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.78–2.91 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.79–2.92 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to one Y, two equivalent Zr, and nine Ni atoms to form distorted NiYZr2Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, edges with six NiYZr2Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with four equivalent NiY3ZrNi12 tetrahedra. There are a spread of Ni–Ni bond distances ranging from 2.35–2.79 Å. In the second Ni site, Ni is bonded to two equivalent Y, one Zr, and nine Ni atoms to form distorted NiY2ZrNi9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, corners with two equivalent NiY3ZrNi12 tetrahedra, edges with six NiYZr2Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. There are a spread of Ni–Ni bond distances ranging from 2.35–2.89 Å. In the third Ni site, Ni is bonded to three Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, a cornercorner with one NiY3ZrNi12 tetrahedra, edges with six NiYZr2Ni9 cuboctahedra, and faces with eighteen NiYZr2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.36–2.80 Å. In the fourth Ni site, Ni is bonded to three equivalent Y and nine Ni atoms to form distorted NiY3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, corners with three equivalent NiY3ZrNi12 tetrahedra, edges with six equivalent NiY3Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.81 Å. In the fifth Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiY2ZrNi9 cuboctahedra, edges with six equivalent NiZr3Ni9 cuboctahedra, faces with eighteen NiY2ZrNi9 cuboctahedra, and a faceface with one NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.79 Å. In the sixth Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, edges with six equivalent NiZr3Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.80 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one Y, three equivalent Zr, and twelve Ni atoms. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to four Zr and twelve Ni atoms. In the ninth Ni site, Ni is bonded to three equivalent Y, one Zr, and twelve Ni atoms to form distorted NiY3ZrNi12 tetrahedra that share corners with twelve NiY2ZrNi9 cuboctahedra, faces with twenty-eight NiYZr2Ni9 cuboctahedra, and faces with six equivalent NiY3ZrNi12 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8As5 by Materials Project

Zr8As5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seventeen inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.81 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.90 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.74–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.73 Å) and one longer (2.79 Å) Zr–As bond lengths. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.77–2.91 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.72 Å) and one longer (2.85 Å) Zr–As bond lengths. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.72–2.96 Å. In the eleventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.83 Å. In the twelfth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.84 Å. In the thirteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourteenth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.78 Å. In the fifteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Zr–As bond lengths. In the sixteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Zr–As bond lengths. In the seventeenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.93–3.10 Å. There are ten inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fourth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the tenth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg is Magnesium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with nine MgCe7Mg5 cuboctahedra, edges with nine CeCe5Mg7 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Ce bond distances ranging from 3.38–3.62 Å. In the second Mg site, Mg is bonded to five Mg and seven Ce atoms to form MgCe7Mg5 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eight CeCe5Mg7 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, faces with nine MgCe6Mg6 cuboctahedra, and faces with eleven CeCe5Mg7 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.45–3.55 Å. In the third Mg site, Mg is bonded to five Mg and seven Ce atoms to form MgCe7Mg5 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with seven MgCe6Mg6 cuboctahedra, edges with eleven CeCe5Mg7 cuboctahedra, faces with nine MgCe6Mg6 cuboctahedra, and faces with eleven CeCe5Mg7 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.54 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to seven Mg and five Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with eight MgCe6Mg6 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with nine CeCe5Mg7 cuboctahedra, and faces with eleven MgCe6Mg6 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.00–3.31 Å. In the second Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with nine MgCe6Mg6 cuboctahedra, edges with nine CeCe5Mg7 cuboctahedra, faces with eight CeCe5Mg7 cuboctahedra, and faces with twelve MgCe6Mg6 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.17 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to seven Mg and five Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven CeCe5Mg7 cuboctahedra, edges with eleven MgCe6Mg6 cuboctahedra, faces with nine CeCe5Mg7 cuboctahedra, and faces with eleven MgCe6Mg6 cuboctahedra. Both Ce–Ce bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with eight equivalent MgY8Mg4 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.47 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.27–3.39 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with seven YY6Mg6 cuboctahedra, edges with eleven MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. There are two shorter (3.30 Å) and two longer (3.47 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.40–3.60 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form distorted MgY6Mg6 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.47 Å. There are two shorter (3.31 Å) and four longer (3.33 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form distorted YY4Mg8 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY6Mg6 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.54 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.49 Å) Y–Y bond lengths. In the third Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with eight equivalent YY4Mg8 cuboctahedra, edges with ten MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. Both Y–Y bond lengths are 3.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSmCoCuO6 by Materials Project

BaSmCoCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.93 Å. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.59–2.78 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There is two shorter (1.85 Å) and four longer (1.98 Å) Co–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Cu–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Co4+, and one Cu3+ atom to form a mixture of distorted edge and corner-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+, one Co4+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4BaNb5O15 by Materials Project

K4BaNb5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–2.90 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine KO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–2.90 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are ten shorter (2.87 Å) and two longer (2.88 Å) Ba–O bond lengths. There are three inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.01–2.07 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–O bond lengths are 2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Nb+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg2 by Materials Project

LiMg2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with six LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi2Mg10 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.18 Å) Li–Li bond lengths. There are six shorter (3.10 Å) and two longer (3.18 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 MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi2Mg10 cuboctahedra, faces with six LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi2Mg10 cuboctahedra. Both Li–Li bond lengths are 3.15 Å. There are six shorter (3.10 Å) and two longer (3.19 Å) Li–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with eight equivalent LiLi4Mg8 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight LiLi4Mg8 cuboctahedra, and faces with twelve MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with six MgLi2Mg10 cuboctahedra, edges with twelve LiLi4Mg8 cuboctahedra, faces with six LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.16 Å. In the third Mg site, Mg is bonded to six Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with four equivalent LiLi4Mg8 cuboctahedra, edges with fourteen MgLi2Mg10 cuboctahedra, faces with ten LiLi4Mg8 cuboctahedra, and faces with ten MgLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to four Li and eight Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with six LiLi4Mg8 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with four LiLi4Mg8 cuboctahedra, and faces with sixteen MgLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.11–3.21 Å. In the second Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with six MgMg5Cd7 cuboctahedra, edges with twelve CdMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.13 Å. In the third Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with five MgMg5Cd7 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.13 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with five CdMg6Cd6 cuboctahedra, edges with thirteen MgMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.20 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with twelve MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.20 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg5Cd7 cuboctahedra, edges with eleven MgMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg2 by Materials Project

LiMg2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi3Mg9 cuboctahedra, faces with five LiLi4Mg8 cuboctahedra, and faces with fifteen MgLi3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.19 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.09–3.15 Å. 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 MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with three equivalent LiLi4Mg8 cuboctahedra, edges with fifteen MgLi3Mg9 cuboctahedra, faces with five LiLi4Mg8 cuboctahedra, and faces with fifteen MgLi3Mg9 cuboctahedra. Both Li–Li bond lengths are 3.19 Å. There are a spread of Li–Mg bond distances ranging from 3.09–3.13 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to three Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with eight MgLi5Mg7 cuboctahedra, edges with ten LiLi4Mg8 cuboctahedra, faces with seven LiLi4Mg8 cuboctahedra, and faces with thirteen MgLi3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. In the second Mg site, Mg is bonded to five Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with eight LiLi4Mg8 cuboctahedra, edges with ten MgLi3Mg9 cuboctahedra, faces with eight LiLi4Mg8 cuboctahedra, and faces with twelve MgLi3Mg9 cuboctahedra. There are three shorter (3.13 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with six LiLi4Mg8 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with nine LiLi4Mg8 cuboctahedra, and faces with eleven MgLi3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent MgLi4Mg8 cuboctahedra, corners with twelve LiLi4Mg8 cuboctahedra, edges with six LiLi4Mg8 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with six LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi3Mg9 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg6Ni by Materials Project

Mg6HfNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Ni atoms to form distorted MgHf2Mg8Ni2 cuboctahedra that share corners with four equivalent HfMg10Ni2 cuboctahedra, corners with four equivalent NiHf2Mg10 cuboctahedra, corners with ten equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent HfMg10Ni2 cuboctahedra, edges with two equivalent NiHf2Mg10 cuboctahedra, edges with six MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with six MgHf2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.07 Å. There are one shorter (3.08 Å) and one longer (3.15 Å) Mg–Hf bond lengths. There are one shorter (3.05 Å) and one longer (3.17 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, two equivalent Hf, and two equivalent Ni atoms. There are one shorter (3.07 Å) and one longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.03 Å. Both Mg–Ni bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Mg–Mg bond lengths are 2.97 Å. Both Mg–Ni bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with six equivalent MgHf2Mg10 cuboctahedra, edges with four equivalent HfMg10Ni2 cuboctahedra, edges with eight equivalent MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with six MgHf2Mg8Ni2 cuboctahedra, and faces with six equivalent NiHf2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.00 Å. Hf is bonded to ten Mg and two equivalent Ni atoms to form distorted HfMg10Ni2 cuboctahedra that share corners with four equivalent NiHf2Mg10 cuboctahedra, corners with six equivalent HfMg10Ni2 cuboctahedra, corners with eight equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent NiHf2Mg10 cuboctahedra, edges with eight MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with six MgHf2Mg8Ni2 cuboctahedra. Both Hf–Ni bond lengths are 2.97 Å. Ni is bonded to ten Mg and two equivalent Hf atoms to form NiHf2Mg10 cuboctahedra that share corners with four equivalent HfMg10Ni2 cuboctahedra, corners with six equivalent NiHf2Mg10 cuboctahedra, corners with eight equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent HfMg10Ni2 cuboctahedra, edges with four equivalent MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with ten MgHf2Mg8Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg5Ti7 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.40 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with three equivalent MgMg6Ti6 cuboctahedra, edges with fifteen TiMg5Ti7 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.37 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with eight MgMg7Ti5 cuboctahedra, and faces with twelve TiMg8Ti4 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.99–3.03 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg8Ti4 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.77–2.87 Å. In the second Ti site, Ti is bonded to three Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with nine MgMg7Ti5 cuboctahedra, and faces with eleven TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.12 Å. In the third Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with seven MgMg7Ti5 cuboctahedra, and faces with thirteen TiMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn5 by Materials Project

MgZn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. Both Mg–Mg bond lengths are 2.89 Å. There are a spread of Mg–Zn bond distances ranging from 2.83–2.90 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.89 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnZn12 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–2.93 Å. In the third Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnZn12 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nb25O40 by Materials Project

Ba4Nb25O40 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight NbO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.89–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight NbO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.94–2.97 Å. There are thirteen inequivalent Nb+2.88+ sites. In the first Nb+2.88+ site, Nb+2.88+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Nb–O bond lengths are 2.12 Å. In the second Nb+2.88+ site, Nb+2.88+ is bonded in a square co-planar geometry to four O2- atoms. All Nb–O bond lengths are 2.12 Å. In the third Nb+2.88+ site, Nb+2.88+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.13 Å. In the fourth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the fifth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the sixth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the seventh Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.18 Å. In the eighth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. There are a spread of Nb–O bond distances ranging from 1.98–2.24 Å. In the ninth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.17 Å. In the tenth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the eleventh Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the twelfth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.21 Å. In the thirteenth Nb+2.88+ site, Nb+2.88+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.88+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.88+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe15Co2 by Materials Project

Sm2Fe15Co2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to seventeen Fe and two equivalent Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.28 Å. Both Sm–Co bond lengths are 3.11 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to fifteen Fe and four equivalent Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. There are two shorter (3.21 Å) and two longer (3.24 Å) Sm–Co bond lengths. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–Co bond length is 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two equivalent Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. There are one shorter (2.53 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four equivalent CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with two equivalent CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe9 cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.44 Å. In the fifth Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Co cuboctahedra, edges with two equivalent CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe9 cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.44 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.67 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two equivalent Co atoms. The Fe–Fe bond length is 2.62 Å. Both Fe–Co bond lengths are 2.63 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Co cuboctahedra, edges with four FeSm2Fe9Co cuboctahedra, edges with four equivalent CoSm3Fe9 cuboctahedra, faces with four equivalent CoSm3Fe9 cuboctahedra, and faces with six FeSm2Fe9Co cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with five equivalent CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the tenth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Co atoms to form FeSm3Fe7Co2 cuboctahedra that share corners with six equivalent CoSm3Fe9 cuboctahedra, corners with nine FeSm2Fe9Co cuboctahedra, edges with eight FeSm2Fe9Co cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. Both Fe–Co bond lengths are 2.47 Å. Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, edges with two equivalent CoSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Co cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaTiMnO6 by Materials Project

SrCaTiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.78 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.78 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn5 by Materials Project

MgZn5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnMg2Zn10 cuboctahedra. Both Mg–Mg bond lengths are 2.87 Å. There are a spread of Mg–Zn bond distances ranging from 2.80–2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with six equivalent MgMg2Zn10 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.90 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg2Zn10 cuboctahedra, faces with five equivalent MgMg2Zn10 cuboctahedra, and faces with fifteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–2.87 Å. In the third Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.74–2.87 Å. In the fourth Zn site, Zn is bonded to one Mg and eleven Zn atoms to form distorted ZnMgZn11 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co12Ge4C by Materials Project

Co12Ge4C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to four equivalent Co, four equivalent Ge, and one C atom. All Co–Co bond lengths are 2.53 Å. All Co–Ge bond lengths are 2.59 Å. The Co–C bond length is 1.86 Å. In the second Co site, Co is bonded to eight Co and four equivalent Ge atoms to form CoCo8Ge4 cuboctahedra that share corners with eight equivalent CoCo8Ge4 cuboctahedra, edges with eight GeCo12 cuboctahedra, edges with sixteen CoCo8Ge4 cuboctahedra, faces with four equivalent GeCo12 cuboctahedra, and faces with thirteen CoCo8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Co–Co bond lengths. All Co–Ge bond lengths are 2.58 Å. In the third Co site, Co is bonded in a linear geometry to four equivalent Ge and two equivalent C atoms. All Co–Ge bond lengths are 2.66 Å. Both Co–C bond lengths are 1.83 Å. In the fourth Co site, Co is bonded to eight Co and four Ge atoms to form distorted CoCo8Ge4 cuboctahedra that share corners with eight CoCo8Ge4 cuboctahedra, corners with two equivalent CCo6 octahedra, edges with eight CoCo8Ge4 cuboctahedra, edges with eight GeCo12 cuboctahedra, faces with four GeCo12 cuboctahedra, and faces with eleven CoCo8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Co–Co bond lengths are 2.58 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Co–Ge bond lengths. In the fifth Co site, Co is bonded to eight Co and four equivalent Ge atoms to form CoCo8Ge4 cuboctahedra that share corners with twelve CoCo8Ge4 cuboctahedra, edges with eight equivalent GeCo12 cuboctahedra, edges with sixteen CoCo8Ge4 cuboctahedra, faces with four equivalent GeCo12 cuboctahedra, and faces with fourteen CoCo8Ge4 cuboctahedra. All Co–Co bond lengths are 2.58 Å. All Co–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Co atoms to form GeCo12 cuboctahedra that share corners with twelve GeCo12 cuboctahedra, edges with twelve CoCo8Ge4 cuboctahedra, faces with four equivalent CoCo8Ge4 cuboctahedra, faces with six GeCo12 cuboctahedra, and faces with four equivalent CCo6 octahedra. In the second Ge site, Ge is bonded to twelve Co atoms to form GeCo12 cuboctahedra that share corners with twelve GeCo12 cuboctahedra, edges with twenty CoCo8Ge4 cuboctahedra, faces with six GeCo12 cuboctahedra, and faces with twelve CoCo8Ge4 cuboctahedra. C is bonded to six Co atoms to form CCo6 octahedra that share corners with eight equivalent CoCo8Ge4 cuboctahedra, corners with four equivalent CCo6 octahedra, and faces with eight equivalent GeCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.51 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.43–3.47 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY10Mg2 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å. There are a spread of Mg–Y bond distances ranging from 3.46–3.59 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with eight equivalent MgY8Mg4 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.61 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with six YY6Mg6 cuboctahedra, edges with twelve MgY8Mg4 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. There are four shorter (3.51 Å) and two longer (3.52 Å) Y–Y bond lengths. In the third Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with four equivalent MgY8Mg4 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, faces with ten MgY8Mg4 cuboctahedra, and faces with ten YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.51 Å. In the fourth Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with six MgY8Mg4 cuboctahedra, edges with twelve YY10Mg2 cuboctahedra, faces with four MgY8Mg4 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗