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DOE OSTI2020

Materials Data on YbGe2Pd by Materials Project

YbPdGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Pd and ten Ge atoms. All Yb–Pd bond lengths are 3.25 Å. There are a spread of Yb–Ge bond distances ranging from 3.28–3.46 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to six equivalent Pd and nine Ge atoms. There are four shorter (3.26 Å) and two longer (3.31 Å) Yb–Pd bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.02–3.50 Å. Pd is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and two equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Yb5Pt4 by Materials Project

Yb5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded to six Pt atoms to form a mixture of distorted face, edge, and corner-sharing YbPt6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Yb–Pt bond distances ranging from 2.82–2.99 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Yb–Pt bond distances ranging from 2.96–3.42 Å. In the third Yb site, Yb is bonded to six Pt atoms to form a mixture of distorted face and corner-sharing YbPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Yb–Pt bond distances ranging from 2.86–3.12 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Yb and one Pt atom. The Pt–Pt bond length is 2.75 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to eight Yb atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Yb and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4(GeO5)3 by Materials Project

Yb4(GeO5)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.50 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.89 Å) and four longer (1.94 Å) Ge–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Yb and two Ge atoms. In the second O site, O is bonded to two equivalent Yb and two equivalent Ge atoms to form distorted corner-sharing OYb2Ge2 tetrahedra. In the third O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a trigonal planar geometry to three Yb atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Yb and one O atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Yb and one Ge atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Yb and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Yb5Al17(Fe2Si3)2 by Materials Project

Yb5Al17(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to ten Al and one Si atom. There are a spread of Yb–Al bond distances ranging from 2.94–3.45 Å. The Yb–Si bond length is 2.99 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Si atoms. All Yb–Si bond lengths are 2.90 Å. Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are four shorter (2.55 Å) and two longer (2.59 Å) Fe–Al bond lengths. There are one shorter (2.36 Å) and two longer (2.42 Å) Fe–Si bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe and six Al atoms. There are two shorter (2.88 Å) and four longer (3.00 Å) Al–Al bond lengths. In the second Al site, Al is bonded to eight equivalent Yb and four equivalent Al atoms to form AlYb8Al4 cuboctahedra that share corners with eight equivalent SiYb2Al8Fe2 cuboctahedra and faces with two equivalent AlYb8Al4 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Fe, five Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.96 Å. There are one shorter (2.58 Å) and two longer (2.82 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Yb and five Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Yb, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Yb, two equivalent Fe, and eight equivalent Al atoms to form SiYb2Al8Fe2 cuboctahedra that share corners with four equivalent AlYb8Al4 cuboctahedra and faces with two equivalent SiYb2Al8Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on YbMgPb by Materials Project

YbMgPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal planar geometry to six Yb and three Pb atoms. There are four shorter (3.33 Å) and two longer (3.34 Å) Mg–Yb bond lengths. There are one shorter (3.04 Å) and two longer (3.05 Å) Mg–Pb bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three Yb and six Pb atoms. All Mg–Yb bond lengths are 3.25 Å. There are two shorter (3.16 Å) and four longer (3.17 Å) Mg–Pb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to five Mg and six Pb atoms. There are two shorter (3.48 Å) and four longer (3.55 Å) Yb–Pb bond lengths. In the second Yb site, Yb is bonded in a 11-coordinate geometry to five Mg and six Pb atoms. There are two shorter (3.46 Å) and four longer (3.56 Å) Yb–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to four Mg and six Yb atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four Mg and six Yb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb6Al43Cr4 by Materials Project

Yb6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Cr, and fifteen Al atoms. The Yb–Yb bond length is 3.39 Å. The Yb–Cr bond length is 3.51 Å. There are a spread of Yb–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.54–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.11 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are two shorter (2.78 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.78 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Cr, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.82 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of face and corner-sharing AlYb3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Yb5Sn4 by Materials Project

Yb5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.15–3.40 Å. In the second Yb site, Yb is bonded to seven Sn atoms to form distorted YbSn7 pentagonal bipyramids that share corners with four equivalent YbSn6 octahedra, corners with six equivalent YbSn7 pentagonal bipyramids, edges with two equivalent YbSn7 pentagonal bipyramids, faces with two equivalent YbSn6 octahedra, and faces with three equivalent YbSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Yb–Sn bond distances ranging from 3.33–3.65 Å. In the third Yb site, Yb is bonded to six Sn atoms to form distorted YbSn6 octahedra that share corners with four equivalent YbSn6 octahedra, corners with eight equivalent YbSn7 pentagonal bipyramids, and faces with four equivalent YbSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Yb–Sn bond distances ranging from 3.13–3.53 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 2.89 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.11 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom.

36 MATERIALS SCIENCE↗
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Materials Data on YbPr3Co34 by Materials Project

YbPr3Co34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.99–3.22 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.01–3.26 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.99–3.30 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.01–3.28 Å. There are twenty-two inequivalent Co sites. In the first Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.69 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.64 Å. In the third Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form distorted CoYbPrCo10 cuboctahedra that share corners with twenty-one CoPr2Co10 cuboctahedra, edges with four CoYbPrCo10 cuboctahedra, and faces with seventeen CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.68 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the fifth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form distorted CoYbPrCo10 cuboctahedra that share corners with twenty CoPr2Co10 cuboctahedra, edges with four CoYbPrCo10 cuboctahedra, and faces with twenty CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.68 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. In the seventh Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with seventeen CoYbPrCo10 cuboctahedra, edges with ten CoPr2Co10 cuboctahedra, and faces with eighteen CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the eighth Co site, Co is bonded to three Pr and nine Co atoms to form CoPr3Co9 cuboctahedra that share corners with twenty-one CoPr2Co10 cuboctahedra, edges with eight CoYbPrCo10 cuboctahedra, and faces with twelve CoPr2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.58 Å. In the ninth Co site, Co is bonded to one Yb, two equivalent Pr, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoYbPr2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the tenth Co site, Co is bonded to three Pr and nine Co atoms to form a mixture of face, edge, and corner-sharing CoPr3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the eleventh Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with nineteen CoYbPrCo10 cuboctahedra, edges with ten CoPr2Co10 cuboctahedra, and faces with fourteen CoYbPrCo10 cuboctahedra. There are two shorter (2.41 Å) and one longer (2.58 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with nineteen CoPr2Co10 cuboctahedra, edges with eight CoYbPrCo10 cuboctahedra, and faces with sixteen CoPr2Co10 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.56 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to two equivalent Yb, one Pr, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoYb2PrCo9 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to three Pr and nine Co atoms to form a mixture of face, edge, and corner-sharing CoPr3Co9 cuboctahedra. There are two shorter (2.40 Å) and one longer (2.58 Å) Co–Co bond lengths. In the fifteenth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Co–Co bond lengths. In the sixteenth Co site, Co is bonded to two Pr and ten Co atoms to form CoPr2Co10 cuboctahedra that share corners with twenty CoYbPrCo10 cuboctahedra, edges with six CoYbPr2Co9 cuboctahedra, and faces with twelve CoYbPrCo10 cuboctahedra. Both Co–Co bond lengths are 2.58 Å. In the seventeenth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to two Pr and ten Co atoms to form distorted CoPr2Co10 cuboctahedra that share corners with seventeen CoYbPrCo10 cuboctahedra, edges with seven CoYbPrCo10 cuboctahedra, and faces with thirteen CoPr2Co10 cuboctahedra. Both Co–Co bond lengths are 2.57 Å. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. The Co–Co bond length is 2.34 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. The Co–Co bond length is 2.34 Å. In the twenty-first Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. In the twenty-second Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Al43Mo4 by Materials Project

Yb6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Mo, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–Mo bond length is 3.50 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.85 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.10 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.00 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGe2Pt by Materials Project

YbPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Yb–Pt bond lengths are 3.24 Å. There are a spread of Yb–Ge bond distances ranging from 3.30–3.42 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Pt and nine Ge atoms. There are four shorter (3.24 Å) and two longer (3.30 Å) Yb–Pt bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.01–3.56 Å. Pt is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and two equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Yb6Al43V4 by Materials Project

Yb6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one V, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–V bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.46 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.54–2.69 Å. In the second V site, V is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.81 Å) V–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.92 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one V, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Yb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.12 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one V, and nine Al atoms. There are two shorter (2.90 Å) and two longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Yb2Mg by Materials Project

MgYb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.43–3.54 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Yb atoms. There are two shorter (3.78 Å) and two longer (3.98 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb10Mg2 cuboctahedra. There are four shorter (3.68 Å) and two longer (3.72 Å) Yb–Yb bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Yb2B6Os by Materials Project

Yb2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded in a 12-coordinate geometry to fourteen B1- atoms. There are a spread of Yb–B bond distances ranging from 2.72–2.87 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing YbB12 cuboctahedra. There are a spread of Yb–B bond distances ranging from 2.57–2.60 Å. Os1+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.36–2.39 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent Yb+2.50+, two equivalent Os1+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.72 Å) and one longer (1.82 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.79 Å) and one longer (1.84 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Yb+2.50+ and three B1- atoms. The B–B bond length is 1.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbBi by Materials Project

LiYbBi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to five Yb and four Bi atoms. There are a spread of Li–Yb bond distances ranging from 3.16–3.60 Å. There are a spread of Li–Bi bond distances ranging from 2.81–3.19 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Yb and four Bi atoms. There are three shorter (3.31 Å) and three longer (3.61 Å) Li–Yb bond lengths. There are three shorter (2.83 Å) and one longer (3.01 Å) Li–Bi bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to six Li and six Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.27–3.53 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Bi atoms. There are three shorter (3.26 Å) and three longer (3.52 Å) Yb–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four Li and six Yb atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to four Li and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYb3(InGe2)2 by Materials Project

CaYb3(InGe2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to four equivalent In and six Ge atoms. All Ca–In bond lengths are 3.50 Å. There are two shorter (3.07 Å) and four longer (3.15 Å) Ca–Ge bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to four equivalent In and six Ge atoms. All Yb–In bond lengths are 3.50 Å. There are two shorter (3.06 Å) and four longer (3.13 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to four equivalent In and six Ge atoms. All Yb–In bond lengths are 3.51 Å. There are two shorter (3.07 Å) and four longer (3.13 Å) Yb–Ge bond lengths. In is bonded to two equivalent Ca, six Yb, and four Ge atoms to form a mixture of distorted corner and face-sharing InCa2Yb6Ge4 cuboctahedra. There are a spread of In–Ge bond distances ranging from 2.86–2.89 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Yb, two equivalent In, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ca, four Yb, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Al43W4 by Materials Project

Yb6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one W, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–W bond length is 3.51 Å. There are a spread of Yb–Al bond distances ranging from 3.09–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Yb and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Yb, two W, and three equivalent Al atoms. There are one shorter (2.78 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.09 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and three Al atoms. There are one shorter (2.75 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of face and corner-sharing AlYb3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Mg by Materials Project

MgYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with four equivalent MgYb12 cuboctahedra, corners with eight equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen equivalent YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Mg and eight equivalent Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with four equivalent YbYb8Mg4 cuboctahedra, corners with eight equivalent MgYb12 cuboctahedra, edges with twenty-four YbYb8Mg4 cuboctahedra, faces with six equivalent MgYb12 cuboctahedra, and faces with twelve YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.69 Å. In the second Yb site, Yb is bonded to four equivalent Mg and eight Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with twelve equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Nb4Al43 by Materials Project

Yb6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Nb, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Nb bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form corner-sharing NbAl12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Yb and ten Al atoms to form distorted NbYb2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra and faces with four equivalent AlYb3Al9 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.62–2.77 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.08 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Nb, and seven Al atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nb and ten Al atoms. Both Al–Al bond lengths are 2.87 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form AlYb3Al9 cuboctahedra that share corners with three equivalent AlYb3Al9 cuboctahedra, faces with two equivalent AlYb3Al9 cuboctahedra, and faces with three equivalent NbYb2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗