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DOE OSTI2020

Materials Data on Li5Mg by Materials Project

Li5Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with six equivalent MgLi10Mg2 cuboctahedra, edges with twelve LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.03–3.08 Å. Both Li–Mg bond lengths are 3.05 Å. In the second Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.08 Å. Both Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to eleven Li and one Mg atom to form distorted LiLi11Mg cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.08 Å. The Li–Mg bond length is 3.06 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.08 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.07 Å. In the fifth Li site, Li is bonded to nine Li and three equivalent Mg atoms to form LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi10Mg2 cuboctahedra, faces with five equivalent MgLi10Mg2 cuboctahedra, and faces with fifteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. All Li–Mg bond lengths are 3.06 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mg by Materials Project

Li5Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.12 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi12 cuboctahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.05 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi12 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.04 Å. In the fifth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. Both Li–Mg bond lengths are 3.07 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd 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 Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with ten CdMg8 cuboctahedra, corners with twelve MgMg4Cd8 cuboctahedra, edges with five CdMg8 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg8Cd4 cuboctahedra, and faces with eight MgMg4Cd8 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.15 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 twelve MgMg4Cd8 cuboctahedra, corners with twelve CdMg8 cuboctahedra, edges with three equivalent MgMg4Cd8 cuboctahedra, edges with nine CdMg8Cd4 cuboctahedra, faces with eight CdMg8 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are four shorter (3.08 Å) and two longer (3.11 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with sixteen CdMg8Cd4 cuboctahedra, edges with eight equivalent MgMg4Cd8 cuboctahedra, edges with eight CdMg8Cd4 cuboctahedra, faces with two equivalent CdMg8Cd4 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.15 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg atoms to form distorted CdMg8 cuboctahedra that share corners with eight CdMg8 cuboctahedra, corners with eighteen MgMg4Cd8 cuboctahedra, edges with six MgMg4Cd8 cuboctahedra, edges with ten CdMg8 cuboctahedra, faces with two equivalent MgMg6Cd6 cuboctahedra, and faces with six CdMg8Cd4 cuboctahedra. In the second Cd site, Cd is bonded to six Mg and two equivalent Cd atoms to form distorted CdMg6Cd2 cuboctahedra that share corners with twelve CdMg6Cd2 cuboctahedra, corners with fourteen MgMg4Cd8 cuboctahedra, edges with seven CdMg8 cuboctahedra, edges with nine MgMg4Cd8 cuboctahedra, faces with two equivalent MgMg6Cd6 cuboctahedra, and faces with six CdMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with eighteen CdMg8Cd4 cuboctahedra, edges with five CdMg8 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, faces with eight CdMg8 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. Both Cd–Cd bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr4Al15 by Materials Project

Er4YAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent AlY2Er2Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, edges with twelve equivalent AlEr4Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with nine equivalent AlEr4Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.01–3.04 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with fifteen AlY2Er2Al8 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with six AlEr4Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.04 Å. Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with six equivalent YAl12 cuboctahedra, corners with twelve equivalent AlEr4Al8 cuboctahedra, edges with six equivalent AlY2Er2Al8 cuboctahedra, faces with six equivalent AlY2Er2Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Y–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Er and eight Al atoms to form distorted AlEr4Al8 cuboctahedra that share corners with two equivalent YAl12 cuboctahedra, corners with ten AlY2Er2Al8 cuboctahedra, edges with seven ErAl12 cuboctahedra, edges with eight equivalent AlEr4Al8 cuboctahedra, faces with four ErAl12 cuboctahedra, and faces with ten AlEr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.93–3.07 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to three Er, one Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.92 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Er, two equivalent Y, and eight Al atoms to form distorted AlY2Er2Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with fourteen AlY2Er2Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlY2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent YAl12 cuboctahedra, and faces with six AlEr4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg by Materials Project

MgLi2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eight LiLi8Mg4 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with seven MgLi8Mg4 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.10 Å. There are one shorter (3.06 Å) and two longer (3.07 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. There are three shorter (3.08 Å) and two longer (3.10 Å) Li–Li bond lengths. There are two shorter (3.01 Å) and two longer (3.03 Å) Li–Mg bond lengths. In the third Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with nine MgLi8Mg4 cuboctahedra, and faces with eleven LiLi9Mg3 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.10 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.05–3.11 Å. In the fourth Li site, Li is bonded to seven Li and five Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eight MgLi8Mg4 cuboctahedra, edges with ten LiLi9Mg3 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi9Mg3 cuboctahedra. Both Li–Li bond lengths are 3.10 Å. There are a spread of Li–Mg bond distances ranging from 3.06–3.10 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi9Mg3 cuboctahedra, faces with five MgLi8Mg4 cuboctahedra, and faces with fifteen LiLi9Mg3 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.13 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 LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi9Mg3 cuboctahedra, faces with five MgLi8Mg4 cuboctahedra, and faces with fifteen LiLi9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NbFeO6 by Materials Project

Ba2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.89 Å) and six longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six equivalent FeO6 octahedra. There are six shorter (2.93 Å) and six longer (2.99 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (1.98 Å) and three longer (2.09 Å) Nb–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.03 Å) and three longer (2.10 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBaBiTeO6 by Materials Project

KBaBiTeO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Bi–O bond distances ranging from 2.28–2.40 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Sr(CuO3)8 by Materials Project

Ba7Sr(CuO3)8 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.89 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.83 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ba–O bond lengths are 2.83 Å. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Sr–O bond lengths are 2.77 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with twenty-two OBa4Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCrFe7O24 by Materials Project

SmLa7CrFe7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are three shorter (2.77 Å) and nine longer (2.78 Å) Sm–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are three shorter (2.78 Å) and nine longer (2.79 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are three shorter (2.78 Å) and nine longer (2.79 Å) La–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.97 Å) Cr–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7(FeO3)8 by Materials Project

BaSr7(FeO3)8 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.83 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.79 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.77 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.96 Å) and three longer (1.98 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NiSn by Materials Project

Na2NiSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na, four equivalent Ni, and four equivalent Sn atoms to form NaNa4Ni4Sn4 cuboctahedra that share corners with twelve equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, and faces with ten NaNa4Ni4Sn4 cuboctahedra. All Na–Na bond lengths are 2.82 Å. All Na–Ni bond lengths are 3.34 Å. All Na–Sn bond lengths are 3.16 Å. In the second Na site, Na is bonded to four equivalent Na, four equivalent Ni, and four equivalent Sn atoms to form NaNa4Ni4Sn4 cuboctahedra that share corners with twelve equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, and faces with ten NaNa4Ni4Sn4 cuboctahedra. All Na–Ni bond lengths are 3.16 Å. All Na–Sn bond lengths are 3.34 Å. Ni is bonded to eight Na and four equivalent Sn atoms to form NiNa8Sn4 cuboctahedra that share corners with twelve equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, edges with sixteen NaNa4Ni4Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, faces with six equivalent NiNa8Sn4 cuboctahedra, and faces with eight NaNa4Ni4Sn4 cuboctahedra. All Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Na and four equivalent Ni atoms to form SnNa8Ni4 cuboctahedra that share corners with twelve equivalent SnNa8Ni4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with sixteen NaNa4Ni4Sn4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with six equivalent SnNa8Ni4 cuboctahedra, and faces with eight NaNa4Ni4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg5 by Materials Project

LiMg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Li–Li bond lengths are 3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.14–3.16 Å. 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 LiLi2Mg10 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 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 MgMg12 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Tl(Te3As)4 by Materials Project

Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.92+ sites. In the first Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the second Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the third Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the fourth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the fifth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the sixth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the seventh Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the eighth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the ninth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the second As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the third As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4Ge by Materials Project

Ni4Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ni and three equivalent Ge atoms to form distorted NiNi9Ge3 cuboctahedra that share corners with twelve NiNi9Ge3 cuboctahedra, edges with six equivalent GeNi6Ge6 cuboctahedra, edges with eighteen NiNi9Ge3 cuboctahedra, faces with six equivalent GeNi6Ge6 cuboctahedra, and faces with twelve NiNi9Ge3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.64 Å) Ni–Ni bond lengths. All Ni–Ge bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nine NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with eighteen NiNi9Ge3 cuboctahedra. There are three shorter (2.45 Å) and six longer (2.64 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nine NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with eighteen NiNi9Ge3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.64 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nine NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with eighteen NiNi9Ge3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.64 Å. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nine NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with eighteen NiNi9Ge3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.64 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with fourteen NiNi12 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with nineteen NiNi9Ge3 cuboctahedra, and faces with twenty-one NiNi9Ge3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.64 Å. In the seventh Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nineteen NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with thirty-four NiNi12 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–5.27 Å. In the eighth Ni site, Ni is bonded to nine Ni and three equivalent Ge atoms to form distorted NiNi9Ge3 cuboctahedra that share corners with seventeen NiNi9Ge3 cuboctahedra, edges with six equivalent GeNi6Ge6 cuboctahedra, edges with sixteen NiNi9Ge3 cuboctahedra, faces with six equivalent GeNi6Ge6 cuboctahedra, and faces with fifteen NiNi16 cuboctahedra. All Ni–Ni bond lengths are 2.64 Å. All Ni–Ge bond lengths are 2.45 Å. Ge is bonded to six equivalent Ni and six equivalent Ge atoms to form distorted GeNi6Ge6 cuboctahedra that share corners with six NiNi12 cuboctahedra, corners with six equivalent GeNi6Ge6 cuboctahedra, edges with six equivalent GeNi6Ge6 cuboctahedra, edges with eighteen NiNi9Ge3 cuboctahedra, faces with six equivalent GeNi6Ge6 cuboctahedra, and faces with twelve equivalent NiNi9Ge3 cuboctahedra. All Ge–Ge bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNdFeCoO6 by Materials Project

BaNdFeCoO6 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 NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.61–2.76 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.92–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+, one Fe3+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYMg6 by Materials Project

BaMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Y atoms to form BaY2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaY2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent YBa2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.39–3.54 Å. Both Ba–Y bond lengths are 3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.46 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YBa2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent BaY2Mg10 cuboctahedra. There are four shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are two shorter (3.41 Å) and one longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaY2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YBa2Mg10 cuboctahedra. Y is bonded to two equivalent Ba and ten Mg atoms to form YBa2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YBa2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent BaY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2MoO9 by Materials Project

Sr3Fe2MoO9 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 distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There is three shorter (1.94 Å) and three longer (1.95 Å) Mo–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (1.96 Å) and four longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ti by Materials Project

Mg5Ti 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 TiMg10Ti2 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 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 eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. All Mg–Ti bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.10 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ti bond lengths are 3.09 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 MgMg12 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Ti–Ti bond lengths are 3.11 Å.

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