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DOE OSTI2020

Materials Data on YTh(BRh)8 by Materials Project

ThY(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.02 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are eight shorter (3.05 Å) and four longer (3.19 Å) Th–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.99 Å) and eight longer (3.19 Å) Y–Rh bond lengths. There are eight shorter (3.05 Å) and four longer (3.18 Å) Y–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Y, and five B atoms. There are four shorter (2.23 Å) and one longer (2.30 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.26 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmYCo17 by Materials Project

SmYCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.98–3.24 Å. Y is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.98–3.22 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm, one Y, and nine Co atoms to form CoSm2YCo9 cuboctahedra that share corners with twenty-three CoSm2YCo9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with twenty CoSm2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the second Co site, Co is bonded to one Sm, two equivalent Y, and nine Co atoms to form CoSmY2Co9 cuboctahedra that share corners with twenty-three CoSm2YCo9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with twenty CoSm2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the third Co site, Co is bonded to one Sm, one Y, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoSmYCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.66 Å. In the fourth Co site, Co is bonded to one Sm, one Y, and ten Co atoms to form CoSmYCo10 cuboctahedra that share corners with twenty-two CoSmY2Co9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with eighteen CoSm2YCo9 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14AlO16 by Materials Project

Mg14YAlO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.17–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.28 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.23 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.27 Å) Y–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.19 Å) Al–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.19 Å. In the third O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.19 Å) and two longer (2.23 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four equivalent Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths. In the ninth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.09 Å. In the tenth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.09–2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga2Fe15 by Materials Project

Y2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Y–Fe bond distances ranging from 2.98–3.32 Å. The Y–Ga bond length is 3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Ga atoms to form distorted FeY2Ga2Fe8 cuboctahedra that share corners with fourteen FeY2Ga2Fe8 cuboctahedra, edges with six equivalent FeY3GaFe8 cuboctahedra, and faces with ten FeY2Ga2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Ga bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Ga atoms. There are four shorter (2.53 Å) and two longer (2.61 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Y, eight Fe, and one Ga atom to form a mixture of edge, face, and corner-sharing FeY3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30MnO32 by Materials Project

Mg30YMnO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.17 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.23 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.21 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Mn atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg and one Mn atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded to five Mg and one Mn atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.11 Å) and two longer (2.17 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.09 Å. In the eighth O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.09 Å) and four longer (2.21 Å) O–Mg bond lengths. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.21 Å. In the twelfth O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY2(AlPd)3 by Materials Project

CeY2(PdAl)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are four shorter (2.93 Å) and one longer (3.05 Å) Ce–Pd bond lengths. There are two shorter (3.23 Å) and four longer (3.33 Å) Ce–Al bond lengths. Y is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are a spread of Y–Pd bond distances ranging from 2.97–2.99 Å. There are a spread of Y–Al bond distances ranging from 3.20–3.30 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.80–2.83 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to one Ce, two equivalent Y, and six Al atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, four equivalent Y, and four Pd atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, four equivalent Y, and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLu(BRh)8 by Materials Project

LuY(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.95 Å) and eight longer (3.17 Å) Lu–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.15 Å) Lu–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.15 Å) Y–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are two shorter (2.21 Å) and three longer (2.23 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.26 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa4Ni by Materials Project

YNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Y–Ni bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 2.90–3.36 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Y and six Ga atoms. There are two shorter (2.84 Å) and four longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Y, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Y, three equivalent Ni, and six Ga atoms. There are one shorter (2.61 Å) and two longer (2.93 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTm3 by Materials Project

Tm3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.47–3.61 Å. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the third Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. Y is bonded to twelve Tm atoms to form YTm12 cuboctahedra that share corners with six equivalent YTm12 cuboctahedra, corners with twelve TmY4Tm8 cuboctahedra, edges with eighteen TmY4Tm8 cuboctahedra, faces with eight equivalent YTm12 cuboctahedra, and faces with twelve TmY4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Y7Se12 by Materials Project

Cs3Y7Se12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.82 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.04 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form edge-sharing YSe6 octahedra. There are a spread of Y–Se bond distances ranging from 2.80–3.02 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form edge-sharing YSe6 octahedra. There are a spread of Y–Se bond distances ranging from 2.83–2.98 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Y–Se bond distances ranging from 2.82–2.99 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Y–Se bond distances ranging from 2.81–2.99 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Y–Se bond distances ranging from 2.86–2.92 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Se bond distances ranging from 2.81–3.02 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Se bond distances ranging from 2.82–3.04 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+ and four Y3+ atoms to form distorted SeCsY4 trigonal bipyramids that share corners with two equivalent SeCs2Y3 square pyramids, corners with three SeCs2Y3 trigonal bipyramids, and edges with three SeY5 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Y3+ atoms. In the third Se2- site, Se2- is bonded to five Y3+ atoms to form SeY5 square pyramids that share corners with two equivalent SeCs2Y3 trigonal bipyramids, edges with four SeY5 square pyramids, and edges with two equivalent SeCsY4 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Y3+ atoms to form SeY5 square pyramids that share corners with two equivalent SeCs2Y3 trigonal bipyramids, edges with two equivalent SeY5 square pyramids, and an edgeedge with one SeCs2Y3 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Y3+ atoms to form distorted SeCs2Y3 square pyramids that share corners with two equivalent SeCsY4 trigonal bipyramids, edges with four SeY5 square pyramids, and an edgeedge with one SeCsY4 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Y3+ atoms to form distorted SeCs2Y3 trigonal bipyramids that share corners with four SeY5 square pyramids, a cornercorner with one SeCsY4 trigonal bipyramid, an edgeedge with one SeY5 square pyramid, and edges with two equivalent SeCs2Y3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Y3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrY(Co3Ni2)2 by Materials Project

PrY(Co3Ni2)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.19 Å. All Pr–Ni bond lengths are 3.20 Å. Y is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Y–Co bond distances ranging from 2.85–3.19 Å. All Y–Ni bond lengths are 3.14 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Pr, two equivalent Y, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.40 Å. All Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, one Y, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ni bond lengths are 2.45 Å. In the third Co site, Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form CoY4Co4Ni4 cuboctahedra that share corners with eight CoY4Co4Ni4 cuboctahedra, corners with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra. All Co–Ni bond lengths are 2.46 Å. In the fourth Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ni atoms to form CoPr4Co4Ni4 cuboctahedra that share corners with eight CoY4Co4Ni4 cuboctahedra, corners with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with two equivalent CoPr4Co4Ni4 cuboctahedra, edges with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with two equivalent CoPr4Co4Ni4 cuboctahedra, and faces with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra. All Co–Ni bond lengths are 2.50 Å. Ni is bonded to two equivalent Pr, two equivalent Y, six Co, and two equivalent Ni atoms to form NiPr2Y2Co6Ni2 cuboctahedra that share corners with four CoY4Co4Ni4 cuboctahedra, corners with twelve equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with four CoY4Co4Ni4 cuboctahedra, edges with six equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with four CoY4Co4Ni4 cuboctahedra, and faces with six equivalent NiPr2Y2Co6Ni2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(SbPd2)4 by Materials Project

Y3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.23 Å) Y–Pd bond lengths. There are one shorter (2.96 Å) and four longer (3.33 Å) Y–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Y and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Y and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Y and eight Pd atoms to form SbY4Pd8 cuboctahedra that share corners with four equivalent SbY4Pd8 cuboctahedra, edges with two equivalent SbY6 octahedra, and faces with eight equivalent SbY4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Y atoms to form edge-sharing SbY6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY(Co4B)2 by Materials Project

LaY(Co4B)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to two equivalent Y and six equivalent Co atoms. Both La–Y bond lengths are 3.43 Å. All La–Co bond lengths are 2.91 Å. Y is bonded in a 12-coordinate geometry to two equivalent La, twelve equivalent Co, and six equivalent B atoms. All Y–Co bond lengths are 2.90 Å. All Y–B bond lengths are 2.91 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.47 Å. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Y(MnSi)4 by Materials Project

La3Y(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La3Y(MnSi)4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. In the second La site, 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 3.88 Å. All La–Mn bond lengths are 3.23 Å. There are four shorter (3.06 Å) and one longer (3.52 Å) La–Si bond lengths. In the third La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. 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 3.02 Å. All Y–Si bond lengths are 2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Y and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnY2Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to two equivalent La and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnLa2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY(Co2Ni3)2 by Materials Project

SmY(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.83 Å. All Sm–Ni bond lengths are 3.16 Å. Y is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Y–Co bond lengths are 2.83 Å. There are eight shorter (3.15 Å) and four longer (3.16 Å) Y–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Y, and six Ni atoms. There are two shorter (2.43 Å) and four longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Y, and six Ni atoms. All Co–Ni bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form NiY4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiY4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to two equivalent Sm, two equivalent Y, four Co, and four Ni atoms to form a mixture of face, edge, and corner-sharing NiSm2Y2Co4Ni4 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.46 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6C by Materials Project

Mg6YC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.29 Å. The Mg–Y bond length is 3.29 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Y atoms. There are four shorter (3.01 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.25 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.14 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Y is bonded in a distorted linear geometry to four Mg and two equivalent C atoms. Both Y–C bond lengths are 2.39 Å. C is bonded in a rectangular see-saw-like geometry to two equivalent Mg and two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLu(BIr)8 by Materials Project

LuY(IrB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.20 Å) Lu–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Lu–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.21 Å) Y–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Y–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.25 Å. In the second Ir site, Ir is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.28 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Ir, and one B atom. The B–B bond length is 1.87 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Ir, and one B atom. The B–B bond length is 1.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeYFe17 by Materials Project

CeYFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 3.01–3.31 Å. Y is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.02–3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Ce, two equivalent Y, and nine Fe atoms to form FeCeY2Fe9 cuboctahedra that share corners with fifteen FeCeY2Fe9 cuboctahedra, edges with eight FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Ce, one Y, and nine Fe atoms to form FeCe2YFe9 cuboctahedra that share corners with fifteen FeCeY2Fe9 cuboctahedra, edges with eight FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the fourth Fe site, Fe is bonded to one Ce, one Y, and ten Fe atoms to form FeCeYFe10 cuboctahedra that share corners with fourteen FeCe2YFe9 cuboctahedra, edges with six FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.42 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms.

36 MATERIALS SCIENCE↗