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DOE OSTI2020

Materials Data on YInCu by Materials Project

YInCu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (3.00 Å) and one longer (3.08 Å) Y–Cu bond lengths. There are two shorter (3.20 Å) and four longer (3.33 Å) Y–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Cu–In bond lengths are 2.73 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Cu–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Cu atoms.

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Materials Data on CeY(GaPd2)2 by Materials Project

CeY(Pd2Ga)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Ce–Pd bond distances ranging from 3.04–3.28 Å. There are a spread of Ce–Ga bond distances ranging from 3.05–3.12 Å. Y is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 3.05–3.27 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.11 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.65 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ce and six Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Y and six Pd atoms.

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Materials Data on YFeGe2 by Materials Project

YFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to five equivalent Fe and ten Ge atoms. There are four shorter (3.29 Å) and one longer (3.37 Å) Y–Fe bond lengths. There are a spread of Y–Ge bond distances ranging from 3.13–3.21 Å. Fe is bonded in a 5-coordinate geometry to five equivalent Y and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.29–2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Y, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YBeCu4 by Materials Project

BeYCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Y and nine Cu atoms. All Be–Y bond lengths are 2.92 Å. There are six shorter (2.40 Å) and three longer (2.92 Å) Be–Cu bond lengths. Y is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.92 Å) and twelve longer (3.19 Å) Y–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Y, and six equivalent Cu atoms to form distorted CuY3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuY4Be2Cu6 cuboctahedra, edges with six equivalent CuY3Be3Cu6 cuboctahedra, and faces with twenty CuY3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Y, and six Cu atoms to form distorted CuY4Be2Cu6 cuboctahedra that share corners with twenty CuY3Be3Cu6 cuboctahedra, edges with ten equivalent CuY4Be2Cu6 cuboctahedra, and faces with sixteen CuY3Be3Cu6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Cu–Cu bond lengths.

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Materials Data on Ce3Y(InAu2)4 by Materials Project

Ce3Y(Au2In)4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight Au atoms. There are a spread of Ce–Au bond distances ranging from 3.06–3.11 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight Au atoms. There are two shorter (3.07 Å) and six longer (3.08 Å) Ce–Au bond lengths. Y is bonded in a body-centered cubic geometry to eight Au atoms. There are two shorter (3.03 Å) and six longer (3.06 Å) Y–Au bond lengths. There are eight inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Au–Ce bond lengths. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the second Au site, Au is bonded in a body-centered cubic geometry to one Ce, three equivalent Y, and four equivalent In atoms. The Au–Ce bond length is 3.11 Å. All Au–Y bond lengths are 3.06 Å. There are one shorter (2.86 Å) and three longer (3.15 Å) Au–In bond lengths. In the third Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Au–Ce bond lengths. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the fourth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the fifth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four In atoms. All Au–Ce bond lengths are 3.08 Å. There are one shorter (2.90 Å) and three longer (3.12 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a body-centered cubic geometry to one Ce, three equivalent Y, and four equivalent In atoms. There are one shorter (2.86 Å) and three longer (3.15 Å) Au–In bond lengths. In the seventh Au site, Au is bonded in a body-centered cubic geometry to three equivalent Ce, one Y, and four In atoms. There are one shorter (2.92 Å) and three longer (3.11 Å) Au–In bond lengths. In the eighth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four In atoms. There are one shorter (2.90 Å) and three longer (3.12 Å) Au–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms.

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Materials Data on Y2(Ga3Rh)3 by Materials Project

Y2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.00–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.58–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Y, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.86 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Rh, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.81 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.97 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Rh, and six Ga atoms.

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Materials Data on YMg2 by Materials Project

Mg2Y is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Y atoms to form MgY5Mg7 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve equivalent MgY5Mg7 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen equivalent MgY5Mg7 cuboctahedra, faces with eight equivalent YY2Mg10 cuboctahedra, and faces with twelve equivalent MgY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.41 Å. There are a spread of Mg–Y bond distances ranging from 3.26–3.43 Å. Y is bonded to ten equivalent Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve equivalent MgY5Mg7 cuboctahedra, edges with eight equivalent MgY5Mg7 cuboctahedra, edges with ten equivalent YY2Mg10 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen equivalent MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.41 Å.

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Materials Data on YGa3Ru by Materials Project

YRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Y–Ru bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and two longer (3.23 Å) Y–Ga bond lengths. Ru is bonded to four equivalent Y and eight equivalent Ga atoms to form distorted RuY4Ga8 cuboctahedra that share corners with four equivalent RuY4Ga8 cuboctahedra, edges with four equivalent GaY6 octahedra, and faces with eight equivalent RuY4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Y atoms to form GaY6 octahedra that share corners with six equivalent GaY6 octahedra and edges with twelve equivalent RuY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Y, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.70 Å.

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Materials Data on Ca2YBeO5 by Materials Project

Ca2BeYO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.81 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one Y atom. In the second O site, O is bonded in a 1-coordinate geometry to four equivalent Ca, one Be, and one Y atom. In the third O site, O is bonded to four equivalent Ca and two equivalent Y atoms to form distorted corner-sharing OCa4Y2 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent Y atoms.

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Materials Data on YClO2 by Materials Project

YO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. There are two shorter (2.79 Å) and one longer (2.93 Å) Y–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y atoms.

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Materials Data on Y3In by Materials Project

Y3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent In atoms to form distorted YY8In4 cuboctahedra that share corners with four equivalent InY12 cuboctahedra, corners with fourteen equivalent YY8In4 cuboctahedra, edges with six equivalent InY12 cuboctahedra, edges with twelve equivalent YY8In4 cuboctahedra, faces with four equivalent InY12 cuboctahedra, and faces with sixteen equivalent YY8In4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.36–3.54 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) Y–In bond lengths. In is bonded to twelve equivalent Y atoms to form InY12 cuboctahedra that share corners with six equivalent InY12 cuboctahedra, corners with twelve equivalent YY8In4 cuboctahedra, edges with eighteen equivalent YY8In4 cuboctahedra, faces with eight equivalent InY12 cuboctahedra, and faces with twelve equivalent YY8In4 cuboctahedra.

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Materials Data on YEr3Fe34 by Materials Project

Er3YFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.94–3.19 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.96–3.26 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.96–3.27 Å. Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.94–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the fourth Fe site, Fe is bonded to two Er, one Y, and nine Fe atoms to form distorted FeYEr2Fe9 cuboctahedra that share corners with fifteen FeYEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeYEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Y, and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeYErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Fe–Fe bond lengths.

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Materials Data on AcY3 by Materials Project

AcY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Y atoms to form AcY12 cuboctahedra that share corners with twelve equivalent AcY12 cuboctahedra, edges with twenty-four equivalent YAc4Y8 cuboctahedra, faces with six equivalent AcY12 cuboctahedra, and faces with twelve equivalent YAc4Y8 cuboctahedra. All Ac–Y bond lengths are 3.69 Å. Y is bonded to four equivalent Ac and eight equivalent Y atoms to form YAc4Y8 cuboctahedra that share corners with twelve equivalent YAc4Y8 cuboctahedra, edges with eight equivalent AcY12 cuboctahedra, edges with sixteen equivalent YAc4Y8 cuboctahedra, faces with four equivalent AcY12 cuboctahedra, and faces with fourteen equivalent YAc4Y8 cuboctahedra. All Y–Y bond lengths are 3.69 Å.

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Materials Data on Y3Pu by Materials Project

PuY3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Y atoms to form PuY12 cuboctahedra that share corners with six equivalent PuY12 cuboctahedra, corners with twelve equivalent YY8Pu4 cuboctahedra, edges with eighteen equivalent YY8Pu4 cuboctahedra, faces with eight equivalent PuY12 cuboctahedra, and faces with twelve equivalent YY8Pu4 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.60 Å) Pu–Y bond lengths. Y is bonded to four equivalent Pu and eight equivalent Y atoms to form YY8Pu4 cuboctahedra that share corners with four equivalent PuY12 cuboctahedra, corners with fourteen equivalent YY8Pu4 cuboctahedra, edges with six equivalent PuY12 cuboctahedra, edges with twelve equivalent YY8Pu4 cuboctahedra, faces with four equivalent PuY12 cuboctahedra, and faces with sixteen equivalent YY8Pu4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.45–3.64 Å.

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Materials Data on Yb3Y9Al20O48 by Materials Project

Yb3Y9Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.49 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.48 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.46 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.46 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.79 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.96 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms.

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DOE OSTI2020

Materials Data on Yb4Y by Materials Project

Yb4Y crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Yb sites. In the first Yb site, Yb is bonded to nine Yb and three equivalent Y atoms to form YbYb9Y3 cuboctahedra that share corners with twelve YbYb9Y3 cuboctahedra, edges with six equivalent YYb6Y6 cuboctahedra, edges with eighteen YbYb9Y3 cuboctahedra, faces with six equivalent YYb6Y6 cuboctahedra, and faces with twelve YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. All Yb–Y bond lengths are 3.70 Å. In the second Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.84 Å) Yb–Yb bond lengths. In the third Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.75–3.88 Å. In the fifth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. In the sixth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.75–3.88 Å. In the seventh Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. Y is bonded to six equivalent Yb and six equivalent Y atoms to form YYb6Y6 cuboctahedra that share corners with six YbYb12 cuboctahedra, corners with six equivalent YYb6Y6 cuboctahedra, edges with six equivalent YYb6Y6 cuboctahedra, edges with eighteen YbYb9Y3 cuboctahedra, faces with six equivalent YYb6Y6 cuboctahedra, and faces with twelve equivalent YbYb9Y3 cuboctahedra. All Y–Y bond lengths are 3.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZnPd by Materials Project

YPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.94 Å) and one longer (3.00 Å) Y–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.25 Å) Y–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.80 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Y and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCoGe2 by Materials Project

YCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Y–Co bond lengths are 3.22 Å. There are a spread of Y–Ge bond distances ranging from 3.08–3.23 Å. Co is bonded in a 5-coordinate geometry to four equivalent Y and five Ge atoms. There are one shorter (2.26 Å) and four longer (2.37 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Y, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Co atoms.

36 MATERIALS SCIENCE↗