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DOE OSTI2020

Materials Data on Y3Co6Sn5 by Materials Project

Y3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted YCo4Sn8 cuboctahedra that share edges with two equivalent SnY4Co8 cuboctahedra and faces with two equivalent YCo4Sn8 cuboctahedra. All Y–Co bond lengths are 2.96 Å. All Y–Sn bond lengths are 3.43 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.96 Å) and four longer (3.21 Å) Y–Co bond lengths. There are a spread of Y–Sn bond distances ranging from 3.12–3.30 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Y, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.54 Å. There are two shorter (2.58 Å) and two longer (2.88 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Y, three Co, and four Sn atoms. The Co–Co bond length is 2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.56–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Y, four Co, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded to four equivalent Y and eight Co atoms to form SnY4Co8 cuboctahedra that share edges with two equivalent YCo4Sn8 cuboctahedra and faces with two equivalent SnY4Co8 cuboctahedra.

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Materials Data on PrYMg6 by Materials Project

Mg6PrY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent Pr, and three equivalent Y atoms. The Mg–Mg bond length is 3.18 Å. All Mg–Pr bond lengths are 3.70 Å. All Mg–Y bond lengths are 3.68 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. Pr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

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Materials Data on Y2As7Rh12 by Materials Project

Y2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Y–Rh bond lengths. There are three shorter (3.12 Å) and three longer (3.13 Å) Y–As bond lengths. In the second Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. All Y–Rh bond lengths are 3.15 Å. There are three shorter (3.10 Å) and three longer (3.11 Å) Y–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.62 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.41–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms.

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Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to five equivalent Mg and seven Y atoms. There are two shorter (3.43 Å) and three longer (3.56 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.35–3.45 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with twelve YY8Mg4 cuboctahedra, edges with eleven YY9Mg3 cuboctahedra, and faces with thirteen YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.46–3.60 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve YY9Mg3 cuboctahedra, edges with nine YY8Mg4 cuboctahedra, and faces with fourteen YY9Mg3 cuboctahedra. There are one shorter (3.54 Å) and two longer (3.56 Å) Y–Y bond lengths.

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Materials Data on Y5(SiB4)2 by Materials Project

Y5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to nine B and three equivalent Si atoms. There are a spread of Y–B bond distances ranging from 2.64–2.97 Å. There are one shorter (3.07 Å) and two longer (3.13 Å) Y–Si bond lengths. In the second Y site, Y is bonded to two equivalent B and four equivalent Si atoms to form corner-sharing YSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Y–B bond lengths are 2.74 Å. All Y–Si bond lengths are 2.91 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Y and five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Y and three B atoms. The B–B bond length is 1.85 Å. In the third B site, B is bonded in a 9-coordinate geometry to five Y and four equivalent B atoms. Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.35 Å.

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Materials Data on YN3O14 by Materials Project

Y(NO4)3O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules and two Y(NO4)3 clusters. In each Y(NO4)3 cluster, Y is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.25–2.71 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Y and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Y and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the ninth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one Y atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on Y3Mg by Materials Project

MgY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Y atoms to form MgY12 cuboctahedra that share corners with four equivalent MgY12 cuboctahedra, corners with eight equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. There are eight shorter (3.48 Å) and four longer (3.50 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight equivalent Y atoms to form YY8Mg4 cuboctahedra that share corners with four equivalent YY8Mg4 cuboctahedra, corners with eight equivalent MgY12 cuboctahedra, edges with twenty-four YY8Mg4 cuboctahedra, faces with six equivalent MgY12 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.48 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.50 Å.

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Materials Data on Y5Mg by Materials Project

MgY5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Y atoms to form MgY12 cuboctahedra that share corners with eighteen equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY12 cuboctahedra, edges with twelve equivalent YY10Mg2 cuboctahedra, faces with two equivalent MgY12 cuboctahedra, and faces with eighteen YY10Mg2 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.58 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen equivalent YY10Mg2 cuboctahedra, edges with four equivalent MgY12 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.48–3.64 Å. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with nine equivalent MgY12 cuboctahedra, corners with nine equivalent YY9Mg3 cuboctahedra, edges with eighteen YY10Mg2 cuboctahedra, faces with three equivalent MgY12 cuboctahedra, and faces with seventeen YY10Mg2 cuboctahedra. All Y–Y bond lengths are 3.58 Å.

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Materials Data on Y3(ClO3)2 by Materials Project

Y3(O3Cl)2 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Y3(O3Cl)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted edge-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–O bond lengths. All Y–Cl bond lengths are 2.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Y atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the fourth O site, O is bonded to four Y atoms to form corner-sharing OY4 tetrahedra. Cl is bonded in an L-shaped geometry to two equivalent Y atoms.

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Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine Y atoms. There are a spread of Mg–Y bond distances ranging from 3.32–3.63 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to five equivalent Mg and seven Y atoms to form a mixture of distorted edge, face, and corner-sharing YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.50–3.58 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of distorted edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.58 Å.

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Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to four equivalent Mg and six Y atoms. All Mg–Mg bond lengths are 3.48 Å. There are a spread of Mg–Y bond distances ranging from 3.36–3.39 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form distorted YY8Mg4 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.72 Å. In the second Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of distorted face, edge, and corner-sharing YY10Mg2 cuboctahedra. There are two shorter (3.49 Å) and two longer (3.72 Å) Y–Y bond lengths.

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Materials Data on PrY3 by Materials Project

PrY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to twelve Y atoms to form PrY12 cuboctahedra that share corners with six equivalent PrY12 cuboctahedra, corners with twelve YPr4Y8 cuboctahedra, edges with eighteen YPr4Y8 cuboctahedra, faces with eight equivalent PrY12 cuboctahedra, and faces with twelve YPr4Y8 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.67 Å) Pr–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with fourteen YPr4Y8 cuboctahedra, edges with six equivalent PrY12 cuboctahedra, edges with twelve YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with sixteen YPr4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.60–3.70 Å. In the second Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with fourteen YPr4Y8 cuboctahedra, edges with six equivalent PrY12 cuboctahedra, edges with twelve YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with sixteen YPr4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.60–3.70 Å.

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Materials Data on YMg by Materials Project

MgY is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY9Mg3 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY12 cuboctahedra, and faces with thirteen MgY3Mg9 cuboctahedra. There are three shorter (3.25 Å) and six longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY9Mg3 cuboctahedra, edges with eighteen MgY3Mg9 cuboctahedra, faces with two equivalent YY9Mg3 cuboctahedra, and faces with eighteen MgY3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.45 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with eighteen YY12 cuboctahedra, faces with two equivalent MgY3Mg9 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.58 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY3Mg9 cuboctahedra, edges with twelve YY12 cuboctahedra, faces with seven MgY3Mg9 cuboctahedra, and faces with thirteen YY12 cuboctahedra. All Y–Y bond lengths are 3.45 Å.

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Materials Data on Y10Si6B by Materials Project

Y10BSi6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.07 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.07 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to one B and five equivalent Si atoms. The Y–B bond length is 2.57 Å. There are a spread of Y–Si bond distances ranging from 2.95–3.56 Å. B is bonded in an octahedral geometry to six equivalent Y atoms. Si is bonded in a 9-coordinate geometry to nine Y atoms.

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Materials Data on Y6Al43Cr4 by Materials Project

Y6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Cr, and fifteen Al atoms. The Y–Y bond length is 3.39 Å. The Y–Cr bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.55–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.78 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlY3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å. In the sixth Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of face and corner-sharing AlY3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Cr, and seven Al atoms. The Al–Al bond length is 2.73 Å.

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Materials Data on Y2Ga3Ni by Materials Project

Y2NiGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Y–Ni bond lengths are 2.90 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.40 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Y–Ni bond lengths are 3.17 Å. There are six shorter (2.99 Å) and three longer (3.38 Å) Y–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ni atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Y and three equivalent Ga atoms.

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Materials Data on Y5Si4 by Materials Project

Y5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.03 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.68 Å. In the third Y site, Y is bonded to six Si atoms to form distorted corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.92–3.27 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.52 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom.

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Materials Data on Y2Ga3Ag by Materials Project

Y2AgGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ag and nine Ga atoms. All Y–Ag bond lengths are 3.02 Å. There are a spread of Y–Ga bond distances ranging from 3.03–3.43 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ag and nine Ga atoms. All Y–Ag bond lengths are 3.27 Å. There are a spread of Y–Ga bond distances ranging from 3.02–3.41 Å. Ag is bonded in a 10-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.64 Å) and one longer (3.07 Å) Ag–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Y, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 3.06 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Y and four Ga atoms. All Ga–Ga bond lengths are 2.69 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Y, one Ag, and three equivalent Ga atoms.

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