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DOE OSTI2020

Materials Data on Y2Si5Rh3 by Materials Project

Y2Rh3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Y–Rh bond distances ranging from 3.09–3.49 Å. There are a spread of Y–Si bond distances ranging from 2.99–3.33 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Y and six Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.68 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Y and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.49 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Y, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Rh atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to four equivalent Y, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Y, three Rh, and two Si atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y2Fe17C by Materials Project

Y2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.00–3.33 Å. The Y–C bond length is 2.52 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with six FeY3Fe9 cuboctahedra, faces with seven FeY3Fe9 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third 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 2.41–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four equivalent FeY3Fe9 cuboctahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, edges with four equivalent FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.46 Å. The Fe–C bond length is 1.84 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra.

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Materials Data on BaYMg6 by Materials Project

BaMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Y atoms to form BaY2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaY2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent YBa2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.39–3.54 Å. Both Ba–Y bond lengths are 3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.46 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YBa2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent BaY2Mg10 cuboctahedra. There are four shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are two shorter (3.41 Å) and one longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaY2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YBa2Mg10 cuboctahedra. Y is bonded to two equivalent Ba and ten Mg atoms to form YBa2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YBa2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent BaY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

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Materials Data on YC3O8 by Materials Project

YC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.67 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Y and one C atom. In the sixth O site, O is bonded in a distorted linear geometry to one Y and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a distorted linear geometry to one Y and one C atom.

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Materials Data on YN3O10 by Materials Project

YN3O10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one YN3O10 ribbon oriented in the (0, 1, 0) direction. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.52 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 1.21–1.33 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 1.21–1.33 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Y atom. 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 3-coordinate geometry to two equivalent Y and one N atom. In the sixth O site, O is bonded in a distorted water-like 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 a 3-coordinate geometry to two equivalent Y and one N atom. In the ninth O site, O is bonded in a distorted 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.

36 MATERIALS SCIENCE↗
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Materials Data on Y3Ge13Pt4 by Materials Project

Y3Pt4Ge13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.20–3.26 Å. There are a spread of Y–Ge bond distances ranging from 3.06–3.54 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six Ge atoms. There are three shorter (2.57 Å) and three longer (2.58 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.76–3.00 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six Ge atoms. All Ge–Ge bond lengths are 2.85 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two Pt, and two Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two Pt, and three Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Y2O5 by Materials Project

Tb2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.17 Å) and one longer (2.60 Å) Tb–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.40 Å. In the second Y site, Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.76 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and two equivalent Y atoms to form OTb2Y2 tetrahedra that share corners with two equivalent OTb2Y4 octahedra, corners with ten equivalent OTb2Y2 tetrahedra, and edges with five equivalent OTb2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O is bonded to two equivalent Tb and four equivalent Y atoms to form OTb2Y4 octahedra that share corners with four equivalent OTb2Y4 octahedra, corners with eight equivalent OTb2Y2 tetrahedra, and edges with four equivalent OTb2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on RbYMg6 by Materials Project

RbMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Y atoms to form distorted RbY2Mg10 cuboctahedra that share corners with four equivalent MgRb2Mg10 cuboctahedra, corners with six equivalent RbY2Mg10 cuboctahedra, edges with two equivalent MgRb2Mg10 cuboctahedra, edges with four equivalent YRb2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.53 Å. Both Rb–Y bond lengths are 3.62 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.43 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YRb2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YRb2Mg10 cuboctahedra, edges with four equivalent MgRb2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent RbY2Mg10 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.44 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.53 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.44 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with four equivalent RbY2Mg10 cuboctahedra, corners with six equivalent MgRb2Mg10 cuboctahedra, edges with two equivalent RbY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YRb2Mg10 cuboctahedra. Y is bonded to two equivalent Rb and ten Mg atoms to form YRb2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YRb2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent RbY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

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Materials Data on YC3O8 by Materials Project

YC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.71 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.29 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a linear geometry to one Y and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Y and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Y and one C atom.

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Materials Data on Y2(Al3Ir)3 by Materials Project

Y2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Y–Ir bond distances ranging from 3.43–3.47 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ir atoms.

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Materials Data on YSi3 by Materials Project

YSi3 crystallizes in the tetragonal I4/mmm 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 twelve Si atoms. There are a spread of Y–Si bond distances ranging from 3.01–3.27 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (2.98 Å) and eight longer (3.03 Å) Y–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Y and five Si atoms. There are one shorter (2.48 Å) and four longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Y and five Si atoms. There are one shorter (2.43 Å) and two longer (2.69 Å) Si–Si bond lengths.

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Materials Data on SrYMg6 by Materials Project

SrMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with eight equivalent MgSr2Y2Mg8 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Y2Mg8 cuboctahedra, and faces with four equivalent YMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.38–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Y atoms to form distorted MgSr2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgSr2Y2Mg8 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with six equivalent MgSr2Y2Mg8 cuboctahedra. There are six shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. There are one shorter (3.37 Å) and one longer (3.38 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.56 Å. Both Mg–Y bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. Both Mg–Y bond lengths are 3.32 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. Both Mg–Y bond lengths are 3.31 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Y2Mg8 cuboctahedra.

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Materials Data on YBCO7 by Materials Project

YBCO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.63 Å. B is bonded in a 4-coordinate geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.38–1.53 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Y and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Y and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Y and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Y, one B, and one O atom. The O–O bond length is 1.45 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Y and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Y, one B, and one O atom.

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Materials Data on Y2(Al3Pd)3 by Materials Project

Y2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.46 Å) and four longer (3.49 Å) Y–Pd bond lengths. There are a spread of Y–Al bond distances ranging from 3.07–3.21 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Pd, and two equivalent Al atoms.

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Materials Data on Y2(Al3Rh)3 by Materials Project

Y2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Y–Rh bond distances ranging from 3.43–3.47 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.15 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are four shorter (2.57 Å) and four longer (2.62 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Rh atoms.

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DOE OSTI2020

Materials Data on YMg6Ga by Materials Project

Mg6YGa is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Ga atoms to form distorted MgY2Mg8Ga2 cuboctahedra that share corners with four equivalent YMg10Ga2 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent YMg10Ga2 cuboctahedra, edges with four equivalent GaY2Mg10 cuboctahedra, edges with twelve MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.38 Å. There are one shorter (3.20 Å) and one longer (3.37 Å) Mg–Y bond lengths. Both Mg–Ga bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Ga2 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent YMg10Ga2 cuboctahedra, edges with sixteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with six equivalent GaY2Mg10 cuboctahedra, and faces with twelve MgY2Mg8Ga2 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.30 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Ga atoms to form distorted MgY2Mg8Ga2 cuboctahedra that share corners with four equivalent GaY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent GaY2Mg10 cuboctahedra, edges with four equivalent YMg10Ga2 cuboctahedra, edges with twelve MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.40 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.26 Å) and one longer (3.30 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent GaY2Mg10 cuboctahedra, edges with sixteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, faces with six equivalent YMg10Ga2 cuboctahedra, and faces with twelve MgY2Mg8Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.29 Å. Y is bonded to ten Mg and two equivalent Ga atoms to form distorted YMg10Ga2 cuboctahedra that share corners with six equivalent YMg10Ga2 cuboctahedra, corners with twelve MgY2Mg8Ga2 cuboctahedra, edges with four equivalent GaY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. Both Y–Ga bond lengths are 3.05 Å. Ga is bonded to ten Mg and two equivalent Y atoms to form distorted GaY2Mg10 cuboctahedra that share corners with six equivalent GaY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Ga2 cuboctahedra, edges with four equivalent YMg10Ga2 cuboctahedra, edges with fourteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMgAl4 by Materials Project

MgYAl4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Y, and twelve Al atoms. All Mg–Mg bond lengths are 3.36 Å. The Mg–Y bond length is 3.31 Å. There are three shorter (3.15 Å) and nine longer (3.23 Å) Mg–Al bond lengths. Y is bonded in a 12-coordinate geometry to one Mg, three equivalent Y, and twelve Al atoms. All Y–Y bond lengths are 3.42 Å. There are a spread of Y–Al bond distances ranging from 3.20–3.27 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with twelve equivalent AlY3Mg3Al6 cuboctahedra, edges with six equivalent AlMg6Al6 cuboctahedra, and faces with twenty AlY6Al6 cuboctahedra. All Al–Al bond lengths are 2.75 Å. In the second Al site, Al is bonded to six equivalent Y and six equivalent Al atoms to form AlY6Al6 cuboctahedra that share corners with twelve equivalent AlY3Mg3Al6 cuboctahedra, edges with six equivalent AlY6Al6 cuboctahedra, and faces with twenty AlMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded to three equivalent Mg, three equivalent Y, and six Al atoms to form AlY3Mg3Al6 cuboctahedra that share corners with eighteen AlMg6Al6 cuboctahedra, edges with six equivalent AlY3Mg3Al6 cuboctahedra, and faces with eighteen AlMg6Al6 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.82 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Ir3 by Materials Project

Y5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to five Ir atoms to form distorted YIr5 trigonal bipyramids that share corners with four equivalent YIr4 tetrahedra, corners with eleven equivalent YIr5 trigonal bipyramids, an edgeedge with one YIr4 tetrahedra, edges with six equivalent YIr5 trigonal bipyramids, and faces with two equivalent YIr5 trigonal bipyramids. There are a spread of Y–Ir bond distances ranging from 2.91–3.15 Å. In the second Y site, Y is bonded to four equivalent Ir atoms to form YIr4 tetrahedra that share corners with sixteen equivalent YIr5 trigonal bipyramids, edges with two equivalent YIr4 tetrahedra, and edges with four equivalent YIr5 trigonal bipyramids. All Y–Ir bond lengths are 2.86 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗