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DOE OSTI2020

Materials Data on YMg by Materials Project

MgY 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 in a 12-coordinate geometry to seven Mg and five Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.37–3.53 Å. There are a spread of Mg–Y bond distances ranging from 3.24–3.43 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are two shorter (3.30 Å) and two longer (3.50 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.33–3.37 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 MgY6Mg6 cuboctahedra, corners with six equivalent YY7Mg5 cuboctahedra, edges with nine YY7Mg5 cuboctahedra, faces with two equivalent MgY6Mg6 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.50 Å. There are a spread of Mg–Y bond distances ranging from 3.42–3.51 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY6Mg6 cuboctahedra, edges with five YY6Mg6 cuboctahedra, faces with four equivalent MgY6Mg6 cuboctahedra, and faces with ten YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.53 Å. In the second Y site, Y is bonded to six Mg and six Y atoms to form distorted YY6Mg6 cuboctahedra that share corners with twelve YY7Mg5 cuboctahedra, edges with two equivalent MgY6Mg6 cuboctahedra, edges with nine YY7Mg5 cuboctahedra, faces with five equivalent MgY6Mg6 cuboctahedra, and faces with eight YY7Mg5 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.50 Å) Y–Y bond lengths. In the third Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with six equivalent YY7Mg5 cuboctahedra, edges with three equivalent MgY6Mg6 cuboctahedra, edges with eight YY7Mg5 cuboctahedra, faces with three equivalent MgY6Mg6 cuboctahedra, and faces with ten YY7Mg5 cuboctahedra. Both Y–Y bond lengths are 3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4MgRh by Materials Project

MgY4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Y bond distances ranging from 3.33–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Rh atoms. All Y–Y bond lengths are 3.55 Å. All Y–Rh bond lengths are 2.85 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Rh atoms. All Y–Y bond lengths are 3.67 Å. Both Y–Rh bond lengths are 2.84 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Rh atoms. All Y–Y bond lengths are 3.62 Å. Both Y–Rh bond lengths are 3.54 Å. Rh is bonded in a 6-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y7Co6Sn23 by Materials Project

Y7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (3.59 Å) and two longer (3.60 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Y–Co bond lengths are 2.95 Å. There are a spread of Y–Sn bond distances ranging from 3.37–3.61 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Y–Co bond lengths are 2.94 Å. There are a spread of Y–Sn bond distances ranging from 3.36–3.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoY2Sn4 octahedra, and edges with two equivalent CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoY2Sn4 octahedra, and edges with two CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Y, three Co, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Y and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four Sn atoms. The Sn–Sn bond length is 3.21 Å.

36 MATERIALS SCIENCE↗
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Materials Data on YMg by Materials Project

MgY is Bergman Structure: Mg32(Al,Zn)49 Bergman-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 in a 12-coordinate geometry to six Mg and six Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.49 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.62 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg and seven Y atoms. There are a spread of Mg–Y bond distances ranging from 3.27–3.43 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Y atoms. There are a spread of Mg–Y bond distances ranging from 3.33–3.50 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six Mg and six Y atoms. There are two shorter (3.49 Å) and two longer (3.51 Å) Y–Y bond lengths. In the third Y site, Y is bonded to seven Mg and five Y atoms to form a mixture of distorted corner and face-sharing YY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.49 Å.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on Y11(In3Ge2)2 by Materials Project

Y11(In3Ge2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to four equivalent In and three Ge atoms. There are two shorter (3.39 Å) and two longer (3.45 Å) Y–In bond lengths. There are a spread of Y–Ge bond distances ranging from 3.10–3.26 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.10 Å) and two longer (3.37 Å) Y–In bond lengths. All Y–Ge bond lengths are 3.02 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.31 Å) and two longer (3.47 Å) Y–In bond lengths. There are two shorter (2.85 Å) and two longer (3.34 Å) Y–Ge bond lengths. In the fourth Y site, Y is bonded in a 9-coordinate geometry to eight In and one Ge atom. There are four shorter (3.38 Å) and four longer (3.44 Å) Y–In bond lengths. The Y–Ge bond length is 3.64 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Y and two In atoms. There are one shorter (2.97 Å) and one longer (3.08 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Y and four In atoms. Both In–In bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Y atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y4MgCo by Materials Project

Y4MgCo crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Y bond distances ranging from 3.31–3.54 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Co atoms. All Y–Y bond lengths are 3.49 Å. All Y–Co bond lengths are 2.79 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Co atoms. All Y–Y bond lengths are 3.62 Å. Both Y–Co bond lengths are 2.78 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Co atoms. All Y–Y bond lengths are 3.60 Å. Both Y–Co bond lengths are 3.48 Å. Co is bonded in a 6-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4SiS3 by Materials Project

Y4SiS3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to one Si and five S atoms to form a mixture of edge and corner-sharing YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Y–Si bond length is 2.79 Å. There are a spread of Y–S bond distances ranging from 2.81–2.84 Å. In the second Y site, Y is bonded to one Si and five S atoms to form a mixture of edge and corner-sharing YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Y–Si bond length is 2.79 Å. There are a spread of Y–S bond distances ranging from 2.80–2.85 Å. In the third Y site, Y is bonded to two equivalent Si and four S atoms to form YSi2S4 octahedra that share corners with six YSi2S4 octahedra and edges with twelve YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.81 Å. There are a spread of Y–S bond distances ranging from 2.80–2.82 Å. In the fourth Y site, Y is bonded to two equivalent Si and four S atoms to form YSi2S4 octahedra that share corners with six YSi2S4 octahedra and edges with twelve YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.81 Å. There are two shorter (2.81 Å) and two longer (2.82 Å) Y–S bond lengths. Si is bonded to six Y atoms to form SiY6 octahedra that share corners with two equivalent SY6 octahedra, corners with four equivalent SiY6 octahedra, and edges with twelve SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three inequivalent S sites. In the first S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with two equivalent SiY6 octahedra, corners with four equivalent SY6 octahedra, edges with four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with six SY6 octahedra, edges with four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with six SY6 octahedra, edges with four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
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Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form distorted MgY9Mg3 cuboctahedra that share corners with nine equivalent MgY9Mg3 cuboctahedra, corners with nine equivalent YY6Mg6 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with five equivalent MgY9Mg3 cuboctahedra, and faces with fifteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.49 Å. There are six shorter (3.45 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 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 YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 Å. In the third Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. Both Y–Y bond lengths are 3.50 Å. In the fourth Y site, Y is bonded to six equivalent Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with six equivalent MgY9Mg3 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Y4Co16B3C by Materials Project

Y4Co16B3C crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Co atoms. All Y–Co bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co, three equivalent B, and three equivalent C atoms. All Y–Co bond lengths are 2.86 Å. All Y–B bond lengths are 2.90 Å. All Y–C bond lengths are 2.90 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six B atoms. All Y–Co bond lengths are 2.89 Å. All Y–B bond lengths are 2.90 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two Co, one B, and one C atom. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths. The Co–B bond length is 2.00 Å. The Co–C bond length is 1.98 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two Co, and two B atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Co–Co bond lengths. There are one shorter (2.03 Å) and one longer (2.04 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. C is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YFe2 by Materials Project

YFe2 is Cubic Laves structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.00 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are eight shorter (3.01 Å) and four longer (3.02 Å) Y–Fe bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.04 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.05 Å. In the fifth Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.03 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.58 Å. In the third Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are two shorter (2.55 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are one shorter (2.53 Å) and four longer (2.58 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. The Fe–Fe bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ca13Y6F43 by Materials Project

Ca13Y6F43 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.93 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.57 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.46 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.48 Å. In the fifth Ca site, Ca is bonded in a distorted q6 geometry to nine F atoms. There are six shorter (2.48 Å) and three longer (2.54 Å) Ca–F bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Y–F bond distances ranging from 2.26–2.40 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Y–F bond distances ranging from 2.23–2.48 Å. There are fifteen inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Ca and two Y atoms. In the second F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the third F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fourth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fifth F site, F is bonded in a 3-coordinate geometry to one Ca and two Y atoms. In the sixth F site, F is bonded to four Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the ninth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the tenth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the eleventh F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the twelfth F site, F is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Y atoms. In the thirteenth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fourteenth F site, F is bonded in a 4-coordinate geometry to two Ca and two equivalent Y atoms. In the fifteenth F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5U2O12 by Materials Project

U2Y5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.22 Å. In the second U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.19 Å. In the third U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.21 Å. In the fourth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.64 Å. In the fifth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.64 Å. In the sixth U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.21 Å. In the seventh U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.65 Å. In the eighth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.18–2.66 Å. There are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.67 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.69 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.68 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.66 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.70 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.67 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.73 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.71 Å. In the twelfth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.70 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the fifteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.63 Å. In the sixteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.72 Å. In the seventeenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the eighteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.74 Å. In the nineteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the twentieth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.71 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fourth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fifteenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the seventeenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3U tetrahedra. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twentieth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twenty-second O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3U tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the thirty-first O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3U tetrahedra. In the thirty-second O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-fourth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirty-fifth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the thirty-seventh O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fortieth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the forty-first O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3U tetrahedra. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the forty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the forty-fifth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3U tetrahedra. In the forty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the forty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12DyY3H48(CO5)12 by Materials Project

Na12DyY3H48(CO5)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.49 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. There are ten inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are thirty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventeenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the nineteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twentieth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-sixth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-eighth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirtieth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. The O–C bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Dy, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. The O–H bond length is 0.97 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, one Dy, one C, and one H atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4MgNi by Materials Project

Y4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of face and corner-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.52 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Ni atoms. All Y–Y bond lengths are 3.63 Å. Both Y–Ni bond lengths are 2.80 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Ni atoms. There are two shorter (3.53 Å) and four longer (3.56 Å) Y–Y bond lengths. Both Y–Ni bond lengths are 3.53 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ni atoms. All Y–Ni bond lengths are 2.81 Å. Ni is bonded in a 6-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY3(MnSi)4 by Materials Project

LaY3(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.84 Å. All La–Mn bond lengths are 3.24 Å. There are four shorter (3.04 Å) and one longer (3.51 Å) La–Si bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.07 Å. There are four shorter (2.94 Å) and one longer (3.35 Å) Y–Si bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.03 Å. All Y–Si bond lengths are 2.94 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.05 Å. There are four shorter (2.94 Å) and one longer (3.36 Å) Y–Si bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent La, two equivalent Y, and four Si atoms to form a mixture of distorted edge and face-sharing MnLa2Y2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to four Y and four Si atoms to form a mixture of distorted edge and face-sharing MnY4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4ZnGa3 by Materials Project

Y4ZnGa3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to one Zn and six Ga atoms. The Y–Zn bond length is 3.13 Å. There are four shorter (3.06 Å) and two longer (3.19 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 7-coordinate geometry to two equivalent Zn and five Ga atoms. Both Y–Zn bond lengths are 3.14 Å. There are four shorter (3.06 Å) and one longer (3.11 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.06–3.19 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to four equivalent Zn and three Ga atoms. All Y–Zn bond lengths are 3.07 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Ga bond lengths. Zn is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms. Both Zn–Ga bond lengths are 2.71 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Zn atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4S7 by Materials Project

CeY4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three YS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Ce–S bond distances ranging from 2.76–2.92 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent CeS6 octahedra, corners with four YS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Y–S bond distances ranging from 2.75–2.98 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Y–S bond distances ranging from 2.76–2.99 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Y–S bond distances ranging from 2.68–2.86 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one CeS6 octahedra, a cornercorner with one YS6 octahedra, corners with four YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six YS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–S bond distances ranging from 2.69–2.77 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one Ce and three Y atoms to form SCeY3 tetrahedra that share corners with three SCeY3 tetrahedra, corners with nine SCeY4 trigonal bipyramids, and edges with four SCe2Y3 trigonal bipyramids. In the second S site, S is bonded to four Y atoms to form distorted SY4 tetrahedra that share corners with three SCeY3 tetrahedra, corners with nine SCeY4 trigonal bipyramids, and edges with four SCeY4 trigonal bipyramids. In the third S site, S is bonded to one Ce and four Y atoms to form SCeY4 trigonal bipyramids that share corners with five SCeY3 tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SCeY4 trigonal bipyramids. In the fourth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 trigonal bipyramids that share corners with five SCeY3 tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SCeY3 tetrahedra, and edges with five SCeY4 trigonal bipyramids. In the fifth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SCeY3 tetrahedra, corners with six SCeY4 trigonal bipyramids, edges with three SCeY3 tetrahedra, and edges with six SCe2Y3 trigonal bipyramids. In the sixth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SCeY4 trigonal bipyramids, edges with three SCeY3 tetrahedra, and edges with six SCeY4 trigonal bipyramids. In the seventh S site, S is bonded in a square co-planar geometry to two equivalent Ce and two equivalent Y atoms.

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