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DOE OSTI2020

Materials Data on LaYMg6 by Materials Project

Mg6LaY 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, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent La, and three equivalent Y atoms. All Mg–La bond lengths are 3.72 Å. All Mg–Y bond lengths are 3.69 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. La 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 Y3Ga8Rh3 by Materials Project

Y3Rh3Ga8 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 in a 12-coordinate geometry to four equivalent Rh and twelve Ga atoms. All Y–Rh bond lengths are 3.48 Å. There are four shorter (3.19 Å) and eight longer (3.22 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Y–Rh bond lengths. There are four shorter (3.06 Å) and four longer (3.16 Å) Y–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Y and six Ga atoms. There are two shorter (2.54 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to three Y, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.56 Å.

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Materials Data on Y6Ta4Al43 by Materials Project

Y6Ta4Al43 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 Ta, and fifteen Al atoms. The Y–Y bond length is 3.49 Å. The Y–Ta bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third 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 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of corner and face-sharing AlY3Al9 cuboctahedra.

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Materials Data on Y10Cd3Ni by Materials Project

Y10NiCd3 crystallizes in the hexagonal P6_3/mmc 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 Cd atoms. All Y–Cd bond lengths are 3.12 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to two equivalent Cd atoms. Both Y–Cd bond lengths are 3.15 Å. In the third Y site, Y is bonded in a distorted single-bond geometry to one Ni and three equivalent Cd atoms. The Y–Ni bond length is 2.75 Å. There are one shorter (3.44 Å) and two longer (3.55 Å) Y–Cd bond lengths. Ni is bonded in a 6-coordinate geometry to six equivalent Y atoms. Cd is bonded in a 12-coordinate geometry to ten Y and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.36 Å.

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Materials Data on Y3Mg by Materials Project

MgY3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.39–3.56 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 a mixture of distorted edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.46–3.62 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 eighteen equivalent YY9Mg3 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. There are four shorter (3.48 Å) and two longer (3.62 Å) Y–Y bond lengths.

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Materials Data on Y6Nb4Al43 by Materials Project

Y6Nb4Al43 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 Nb, and fifteen Al atoms. The Y–Y bond length is 3.48 Å. The Y–Nb bond length is 3.50 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbY2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Y and ten Al atoms to form distorted NbY2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third 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 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlY3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbY2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Y and nine Al atoms to form AlY3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlY3Al9 cuboctahedra, and faces with three equivalent NbY2Al10 cuboctahedra.

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Materials Data on Y6Ti4Al43 by Materials Project

Y6Ti4Al43 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 Ti, and fifteen Al atoms. The Y–Y bond length is 3.51 Å. The Y–Ti bond length is 3.50 Å. There are a spread of Y–Al bond distances ranging from 3.09–3.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.01 Å. In the third 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 2.79–3.12 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Ti, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlY3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Y and nine Al atoms to form AlY3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlY3Al9 cuboctahedra.

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Materials Data on Y2ClO4 by Materials Project

Y2O4Cl crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y2O4Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a rectangular see-saw-like geometry to two O and two equivalent Cl atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Y–O bond lengths. There are one shorter (2.73 Å) and one longer (2.81 Å) Y–Cl bond lengths. In the second Y site, Y is bonded to five O atoms to form distorted edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.06–2.74 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a water-like geometry to two Y atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a water-like geometry to two Y atoms. Cl is bonded in a water-like geometry to two equivalent Y atoms.

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Materials Data on YSn3 by Materials Project

YSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with two equivalent SnY4Sn square pyramids, and faces with four equivalent YSn12 cuboctahedra. There are a spread of Y–Sn bond distances ranging from 3.15–3.48 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.17–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the second Sn site, Sn is bonded to four equivalent Y and one Sn atom to form distorted SnY4Sn square pyramids that share corners with two equivalent YSn12 cuboctahedra, corners with four equivalent SnY4Sn square pyramids, and edges with four equivalent SnY4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Y and seven Sn atoms. There are four shorter (3.14 Å) and two longer (3.29 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Y and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms.

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Materials Data on Y3Mg by Materials Project

MgY3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Y atoms to form distorted MgY6 cuboctahedra that share corners with twenty-four YY12 cuboctahedra, edges with six equivalent MgY6 cuboctahedra, edges with twelve equivalent YY9Mg3 cuboctahedra, and faces with two equivalent YY12 cuboctahedra. All Mg–Y bond lengths are 3.51 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 MgY6 cuboctahedra, edges with eighteen YY12 cuboctahedra, faces with two equivalent MgY6 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.54 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 MgY6 cuboctahedra, corners with eighteen equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY6 cuboctahedra, edges with twelve YY12 cuboctahedra, and faces with fourteen YY12 cuboctahedra. All Y–Y bond lengths are 3.54 Å.

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Materials Data on Y3Si3Pd2 by Materials Project

Y3Pd2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four equivalent Pd and six Si atoms. There are a spread of Y–Pd bond distances ranging from 3.06–3.16 Å. There are a spread of Y–Si bond distances ranging from 3.01–3.11 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to four equivalent Pd and five Si atoms. All Y–Pd bond lengths are 3.15 Å. There are a spread of Y–Si bond distances ranging from 3.00–3.10 Å. Pd is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.50–2.74 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Pd atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to five Y, three equivalent Pd, and one Si atom. The Si–Si bond length is 2.48 Å.

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Materials Data on Y2In by Materials Project

Y2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eight Y and six equivalent In atoms. There are two shorter (3.39 Å) and six longer (3.55 Å) Y–Y bond lengths. All Y–In bond lengths are 3.55 Å. In the second Y site, Y is bonded to six equivalent Y and five equivalent In atoms to form a mixture of distorted corner and face-sharing YY6In5 trigonal bipyramids. There are three shorter (3.12 Å) and two longer (3.39 Å) Y–In bond lengths. In is bonded in a 11-coordinate geometry to eleven Y atoms.

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Materials Data on Y3GaCo3 by Materials Project

Y3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.03 Å. Both Y–Ga bond lengths are 3.22 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.86–2.96 Å. There are one shorter (3.19 Å) and two longer (3.22 Å) Y–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.29 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.54 Å. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of corner, edge, and face-sharing GaY8Co4 cuboctahedra.

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Materials Data on Y4GaCo4 by Materials Project

Y4Co4Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.86–2.97 Å. There are two shorter (3.21 Å) and one longer (3.28 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.86–3.08 Å. The Y–Ga bond length is 3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.32 Å. Both Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. The Co–Co bond length is 2.28 Å. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted face and edge-sharing GaY8Co4 cuboctahedra.

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Materials Data on Y4OsBr4 by Materials Project

Y4OsBr4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge, face, and corner-sharing YOs2Br4 pentagonal pyramids. There are one shorter (2.91 Å) and one longer (2.92 Å) Y–Os bond lengths. There are a spread of Y–Br bond distances ranging from 2.99–3.19 Å. In the second Y site, Y is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge, face, and corner-sharing YOs2Br4 pentagonal pyramids. There are one shorter (2.91 Å) and one longer (2.92 Å) Y–Os bond lengths. There are a spread of Y–Br bond distances ranging from 2.97–3.17 Å. Os is bonded in a 8-coordinate geometry to eight Y atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four Y atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to four Y atoms.

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Materials Data on Y2AlGe3 by Materials Project

Y2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Y–Al bond lengths are 3.35 Å. There are a spread of Y–Ge bond distances ranging from 2.97–3.34 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.97–3.06 Å. Al is bonded to two equivalent Y and four Ge atoms to form distorted edge-sharing AlY2Ge4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.70 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Y, one Al, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Y and three equivalent Al atoms.

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Materials Data on Y2Si2Rh by Materials Project

Y2RhSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to four equivalent Rh and six Si atoms. There are a spread of Y–Rh bond distances ranging from 3.06–3.15 Å. There are a spread of Y–Si bond distances ranging from 2.92–3.07 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to two equivalent Rh and six Si atoms. Both Y–Rh bond lengths are 3.26 Å. There are a spread of Y–Si bond distances ranging from 2.90–3.16 Å. Rh is bonded in a 4-coordinate geometry to six Y and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.45–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Y, three equivalent Rh, and one Si atom. The Si–Si bond length is 2.62 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Y, one Rh, and one Si atom. The Si–Si bond length is 2.56 Å.

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Materials Data on Y4AsSe3 by Materials Project

Y4AsSe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to one As and five Se atoms to form a mixture of corner and edge-sharing YAsSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Y–As bond length is 2.83 Å. There are four shorter (2.90 Å) and one longer (2.98 Å) Y–Se bond lengths. In the second Y site, Y is bonded to two equivalent As and four Se atoms to form YAs2Se4 octahedra that share corners with six equivalent YAs2Se4 octahedra and edges with twelve YAsSe5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–As bond lengths are 2.90 Å. All Y–Se bond lengths are 2.90 Å. As is bonded to six Y atoms to form AsY6 octahedra that share corners with two equivalent SeY6 octahedra, corners with four equivalent AsY6 octahedra, and edges with twelve SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with six equivalent SeY6 octahedra, edges with four equivalent AsY6 octahedra, and edges with eight SeY6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with two equivalent AsY6 octahedra, corners with four equivalent SeY6 octahedra, edges with four equivalent AsY6 octahedra, and edges with eight equivalent SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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