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DOE OSTI2020

Materials Data on Y5(In2Pd)2 by Materials Project

Y5(PdIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. All Y–Pd bond lengths are 2.99 Å. There are a spread of Y–In bond distances ranging from 3.34–3.41 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Y–Pd bond lengths are 2.88 Å. There are a spread of Y–In bond distances ranging from 3.25–3.38 Å. In the third Y site, Y is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.24 Å) and four longer (3.37 Å) Y–In bond lengths. Pd is bonded in a 9-coordinate geometry to six Y and three In atoms. There are a spread of Pd–In bond distances ranging from 2.97–3.31 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eight Y, two equivalent Pd, and one In atom. The In–In bond length is 3.36 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Y, one Pd, and one In atom.

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Materials Data on Y2Fe17H3 by Materials Project

Y2Fe17H3 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 distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent H atoms. All Y–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, faces with six equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent HY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.81 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to two Y and four Fe atoms to form HY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent HY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on Y4CdPt by Materials Project

Y4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Y–Pt bond lengths are 2.88 Å. All Y–Cd bond lengths are 3.41 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Y–Pt bond lengths are 2.86 Å. Both Y–Cd bond lengths are 3.53 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Y–Pt bond lengths are 3.55 Å. Both Y–Cd bond lengths are 3.28 Å. Pt is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.

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Materials Data on Y3Ga7Cu4 by Materials Project

Y3Cu4Ga7 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 10-coordinate geometry to five Cu and ten Ga atoms. There are a spread of Y–Cu bond distances ranging from 3.02–3.38 Å. There are a spread of Y–Ga bond distances ranging from 3.04–3.37 Å. In the second Y site, Y is bonded to four equivalent Cu and eight Ga atoms to form distorted YGa8Cu4 cuboctahedra that share edges with two equivalent GaY4Ga4Cu4 cuboctahedra and faces with two equivalent YGa8Cu4 cuboctahedra. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 3.07–3.15 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Y, one Cu, and seven Ga atoms. The Cu–Cu bond length is 2.51 Å. There are a spread of Cu–Ga bond distances ranging from 2.55–2.79 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Y, one Cu, and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.45–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Cu, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, five Cu, and one Ga atom. The Ga–Ga bond length is 2.77 Å. In the third Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share edges with two equivalent YGa8Cu4 cuboctahedra and faces with two equivalent GaY4Ga4Cu4 cuboctahedra. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Y, two Cu, and three equivalent Ga atoms.

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Materials Data on Y2Fe14C by Materials Project

Y2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 2.99–3.35 Å. The Y–C bond length is 2.86 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.96–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Y, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.99 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.76 Å. In the third Fe site, Fe is bonded to four Y and eight Fe atoms to form distorted FeY4Fe8 cuboctahedra that share corners with twenty FeY4Fe8 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the fourth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with fourteen FeY4Fe8 cuboctahedra, edges with three FeY2Fe10 cuboctahedra, and faces with twelve FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.51 Å. In the fifth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY4Fe8 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY4Fe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Y, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to one Y and six Fe atoms.

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Materials Data on Y10(SiGe)3 by Materials Project

Y10(GeSi)3 crystallizes in the hexagonal P-62m 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 three equivalent Ge and three equivalent Si atoms. All Y–Ge bond lengths are 3.08 Å. All Y–Si bond lengths are 3.06 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ge and two equivalent Si atoms. There are two shorter (2.93 Å) and one longer (3.08 Å) Y–Ge bond lengths. Both Y–Si bond lengths are 3.45 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Si atoms. Both Y–Ge bond lengths are 3.45 Å. There are two shorter (2.93 Å) and one longer (3.09 Å) Y–Si bond lengths. Ge is bonded in a 9-coordinate geometry to nine Y atoms. Si is bonded in a 9-coordinate geometry to nine Y atoms.

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Materials Data on YMg by Materials Project

MgY is beta-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Y atoms to form distorted MgY7Mg5 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve equivalent MgY7Mg5 cuboctahedra, edges with eight equivalent YY5Mg7 cuboctahedra, edges with ten MgY8Mg4 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.38–3.46 Å. There are a spread of Mg–Y bond distances ranging from 3.30–3.53 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve equivalent YY5Mg7 cuboctahedra, edges with four equivalent YY4Mg8 cuboctahedra, edges with fourteen MgY8Mg4 cuboctahedra, faces with eight equivalent MgY7Mg5 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. There are a spread of Mg–Y bond distances ranging from 3.35–3.43 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four equivalent Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve equivalent MgY7Mg5 cuboctahedra, edges with four equivalent MgY8Mg4 cuboctahedra, edges with fourteen YY4Mg8 cuboctahedra, faces with eight equivalent YY5Mg7 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.47 Å. In the second Y site, Y is bonded to seven Mg and five Y atoms to form distorted YY5Mg7 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve equivalent YY5Mg7 cuboctahedra, edges with eight equivalent MgY7Mg5 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY7Mg5 cuboctahedra. There are one shorter (3.38 Å) and two longer (3.39 Å) Y–Y bond lengths.

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Materials Data on Y4CdIr by Materials Project

Y4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Y–Ir bond lengths are 2.85 Å. All Y–Cd bond lengths are 3.44 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Y–Ir bond lengths are 2.82 Å. Both Y–Cd bond lengths are 3.52 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Y–Ir bond lengths are 3.50 Å. Both Y–Cd bond lengths are 3.29 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.

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Materials Data on Y12Al7Si by Materials Project

Y12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Y–Al bond distances ranging from 2.97–3.73 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Y–Al bond distances ranging from 3.04–3.33 Å. The Y–Si bond length is 3.01 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Y–Al bond distances ranging from 3.09–3.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Y atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the third Al site, Al is bonded in a 9-coordinate geometry to nine Y and one Al atom. The Al–Al bond length is 2.77 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Y atoms.

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Materials Data on Y2Mn17C3 by Materials Project

Y2Mn17C3 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 distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Y–Mn bond lengths. All Y–C bond lengths are 2.51 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Y–Mn bond lengths. All Y–C bond lengths are 2.51 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent C atoms. All Y–C bond lengths are 2.44 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Y and ten Mn atoms to form MnY2Mn10 cuboctahedra that share corners with four equivalent MnY2Mn10 cuboctahedra, corners with two equivalent CY2Mn4 octahedra, faces with six equivalent MnY2Mn10 cuboctahedra, and faces with four equivalent CY2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.45–2.64 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.67 Å. The Mn–C bond length is 1.88 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Y and thirteen Mn atoms. There are one shorter (2.33 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.91 Å. C is bonded to two Y and four Mn atoms to form CY2Mn4 octahedra that share corners with two equivalent MnY2Mn10 cuboctahedra, corners with four equivalent CY2Mn4 octahedra, and faces with four equivalent MnY2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on Y4CdNi by Materials Project

Y4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Y–Ni bond lengths are 2.82 Å. All Y–Cd bond lengths are 3.43 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Y–Ni bond lengths are 2.82 Å. Both Y–Cd bond lengths are 3.49 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Y–Ni bond lengths are 3.48 Å. Both Y–Cd bond lengths are 3.25 Å. Ni is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

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Materials Data on Y2CuGe6 by Materials Project

Y2CuGe6 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 in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.00–3.14 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four equivalent Cu and ten Ge atoms. All Y–Cu bond lengths are 3.11 Å. There are a spread of Y–Ge bond distances ranging from 3.11–3.36 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. The Ge–Ge bond length is 2.48 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms.

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Materials Data on Y2Fe17N3 by Materials Project

Y2Fe17N3 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 distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Y–Fe bond lengths. All Y–N bond lengths are 2.54 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Y–Fe bond lengths. All Y–N bond lengths are 2.54 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent N atoms. All Y–N bond lengths are 2.46 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, faces with six equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two Y and four Fe atoms to form NY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent NY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on YO2F by Materials Project

YO2F crystallizes in the monoclinic Pm 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 O and two F atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Y–F bond lengths. In the second Y site, Y is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of Y–O bond distances ranging from 2.25–2.56 Å. All Y–F bond lengths are 2.37 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three 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 in a distorted trigonal planar geometry to three Y atoms. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Y atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Y atoms.

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Materials Data on Ba4Y2Fe2O11 by Materials Project

Ba4Y2Fe2O11 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.19 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent FeO5 square pyramids, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Y–O bond distances ranging from 2.19–2.34 Å. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent FeO5 square pyramids, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Y–O bond distances ranging from 2.19–2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 1.88–2.02 Å. In the second Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 4–37°. There is two shorter (1.83 Å) and two longer (1.84 Å) Fe–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Ba, one Y, and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to four equivalent Ba and two equivalent Y atoms. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Fe atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four equivalent Ba and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Ba, one Y, and one Fe atom. In the sixth O site, O is bonded in a 2-coordinate geometry to three equivalent Ba, one Y, and one Fe atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Y, and one Fe atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Y, and one Fe atom. In the ninth O site, O is bonded in a distorted octahedral geometry to four Ba, one Y, and one Fe atom.

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Materials Data on Y2Ni17 by Materials Project

Y2Ni17 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 12-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.90–3.22 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.83–3.11 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Y and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.69 Å. In the second Ni site, Ni is bonded to two equivalent Y and ten Ni atoms to form NiY2Ni10 cuboctahedra that share corners with fourteen NiY2Ni10 cuboctahedra, edges with six NiY3Ni9 cuboctahedra, and faces with ten NiY2Ni10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.40 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to two equivalent Y and ten Ni atoms to form NiY2Ni10 cuboctahedra that share corners with fourteen NiY2Ni10 cuboctahedra, edges with six NiY3Ni9 cuboctahedra, and faces with ten NiY2Ni10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.40 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Y and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.51 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to two Y and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.51 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two Y and ten Ni atoms. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to three Y and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiY3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.39 Å. In the eighth Ni site, Ni is bonded to three Y and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiY3Ni9 cuboctahedra.

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Materials Data on Y4CdPd by Materials Project

Y4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Y–Pd bond lengths are 2.89 Å. All Y–Cd bond lengths are 3.39 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Y–Pd bond lengths are 2.88 Å. Both Y–Cd bond lengths are 3.54 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Y–Pd bond lengths are 3.57 Å. Both Y–Cd bond lengths are 3.29 Å. Pd is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å.

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DOE OSTI2020

Materials Data on CaY4Sb3O14 by Materials Project

CaY4Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.86 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.80 Å. In the third Y site, Y is bonded to eight O atoms to form YO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.20–2.54 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–63°. There are four shorter (2.04 Å) and two longer (2.05 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. All Sb–O bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Ca, two Y, and one Sb atom to form OCaY2Sb tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with two equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and an edgeedge with one OY2Sb2 trigonal pyramid. In the second O site, O is bonded to two Y and two Sb atoms to form distorted OY2Sb2 trigonal pyramids that share corners with six OCaY2Sb tetrahedra, corners with six equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and an edgeedge with one OY2Sb2 trigonal pyramid. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with four equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and edges with two equivalent OY2Sb2 trigonal pyramids. In the fourth O site, O is bonded to one Ca, two equivalent Y, and one Sb atom to form OCaY2Sb tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with four equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and edges with two equivalent OY2Sb2 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Y and two equivalent Sb atoms.

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