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DOE OSTI2020

Materials Data on Y6CoBr10 by Materials Project

Y6CoBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing YCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Co bond length is 2.56 Å. There are a spread of Y–Br bond distances ranging from 2.85–3.10 Å. In the second Y site, Y is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing YCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Co bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.91–3.09 Å. In the third Y site, Y is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing YCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Y–Co bond length is 2.68 Å. There are a spread of Y–Br bond distances ranging from 2.80–3.08 Å. Co is bonded in an octahedral geometry to six Y atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the second Br site, Br is bonded in a see-saw-like geometry to four Y atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Y atoms. In the fourth Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Y atoms.

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Materials Data on Y3Fe29 by Materials Project

Y3Fe29 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 12-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.23 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to nineteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eighteen FeY2Fe10 cuboctahedra, edges with eight FeY3Fe9 cuboctahedra, and faces with fourteen FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.58 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeY2Fe10 cuboctahedra. There are eight shorter (2.44 Å) and two longer (2.60 Å) Fe–Fe bond lengths. 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 2.39–2.89 Å. In the fourth 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 2.57–2.91 Å. In the fifth Fe site, Fe is bonded to two Y and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.68 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the seventh 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 2.40–2.60 Å. In the eighth Fe site, Fe is bonded to two Y and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å. In the ninth Fe site, Fe is bonded to two Y and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeY2Fe10 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeY3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. In the eleventh Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeY3Fe9 cuboctahedra. The Fe–Fe bond length is 2.45 Å.

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Materials Data on Y6C2I7 by Materials Project

Y6C2I7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y6C2I7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to one C and four I atoms. The Y–C bond length is 2.37 Å. There are two shorter (3.03 Å) and two longer (3.07 Å) Y–I bond lengths. In the second Y site, Y is bonded to three equivalent C and three I atoms to form distorted edge-sharing YC3I3 octahedra. There are one shorter (2.57 Å) and two longer (2.65 Å) Y–C bond lengths. There are two shorter (3.17 Å) and one longer (3.31 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent C and four I atoms. Both Y–C bond lengths are 2.53 Å. There are a spread of Y–I bond distances ranging from 3.00–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

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Materials Data on Y4RuI5 by Materials Project

Y4RuI5 crystallizes in the tetragonal P4_2/nnm 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 one Ru and five I atoms. The Y–Ru bond length is 2.71 Å. There are a spread of Y–I bond distances ranging from 3.13–3.54 Å. In the second Y site, Y is bonded to three equivalent Ru and three I atoms to form edge-sharing YRu3I3 octahedra. There are two shorter (2.84 Å) and one longer (2.86 Å) Y–Ru bond lengths. There are one shorter (3.24 Å) and two longer (3.38 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.69 Å. There are a spread of Y–I bond distances ranging from 3.13–3.56 Å. Ru is bonded to six Y atoms to form edge-sharing RuY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

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Materials Data on Y8In3Co by Materials Project

Y8CoIn3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to one Co and four equivalent In atoms. The Y–Co bond length is 2.84 Å. There are two shorter (3.28 Å) and two longer (3.82 Å) Y–In bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to one Co and four equivalent In atoms. The Y–Co bond length is 2.84 Å. There are a spread of Y–In bond distances ranging from 3.09–3.83 Å. In the third Y site, Y is bonded to one Co and three equivalent In atoms to form distorted corner-sharing YIn3Co tetrahedra. The corner-sharing octahedra tilt angles range from 14–48°. The Y–Co bond length is 2.70 Å. All Y–In bond lengths are 3.22 Å. In the fourth Y site, Y is bonded to six equivalent In atoms to form distorted YIn6 octahedra that share corners with six equivalent YIn3Co tetrahedra and faces with two equivalent YIn6 octahedra. There are three shorter (3.38 Å) and three longer (3.48 Å) Y–In bond lengths. Co is bonded in a 7-coordinate geometry to seven Y atoms. In is bonded in a 11-coordinate geometry to eleven Y atoms.

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Materials Data on Y11Sn10 by Materials Project

Sn10Y11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing YSn7 pentagonal bipyramids. There are a spread of Y–Sn bond distances ranging from 3.08–3.47 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 2.94–3.59 Å. In the third 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 3.42–3.84 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.08–3.29 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Y atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Y atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Y and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Y atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Y and two Sn atoms. The Sn–Sn bond length is 2.91 Å.

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Materials Data on Y11Ge10 by Materials Project

Y11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Y–Ge bond lengths. 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 2.80–3.47 Å. In the third 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 2.93–3.10 Å. In the fourth Y site, Y is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing YGe7 pentagonal bipyramids. There are a spread of Y–Ge bond distances ranging from 2.89–3.35 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Y atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Y atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to eight Y atoms.

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Materials Data on Y4Si5Ir9 by Materials Project

Y4Ir9Si5 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 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.32 Å. There are three shorter (3.07 Å) and six longer (3.10 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve Ir, and six Si atoms. The Y–Y bond length is 3.46 Å. There are six shorter (3.27 Å) and six longer (3.40 Å) Y–Ir bond lengths. All Y–Si bond lengths are 3.21 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to five Y and three Si atoms. There are two shorter (2.42 Å) and one longer (2.56 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Y and four Si atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Ir–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Ir atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Ir atoms.

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Materials Data on YFe2 by Materials Project

YFe2 is Cubic Laves-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.01–3.03 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are four shorter (3.01 Å) and eight longer (3.02 Å) Y–Fe bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.04 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.98–3.06 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.62 Å. In the second Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.61 Å. In the third Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.60 Å. In the fourth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are one shorter (2.54 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra.

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Materials Data on Y3Mg by Materials Project

MgY3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.45–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of edge, face, and corner-sharing YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.56 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are two shorter (3.50 Å) and two longer (3.56 Å) Y–Y bond lengths. In the third Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with ten equivalent YY8Mg4 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.56 Å.

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Materials Data on Y4RuBr5 by Materials Project

Y4RuBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ru and five Br atoms to form distorted YRuBr5 octahedra that share a cornercorner with one YRu3Br3 octahedra and edges with eight YRuBr5 octahedra. The corner-sharing octahedral tilt angles are 13°. The Y–Ru bond length is 2.72 Å. There are a spread of Y–Br bond distances ranging from 2.93–3.20 Å. In the second Y site, Y is bonded to three equivalent Ru and three Br atoms to form a mixture of edge and corner-sharing YRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are two shorter (2.83 Å) and one longer (2.86 Å) Y–Ru bond lengths. There are one shorter (3.06 Å) and two longer (3.20 Å) Y–Br bond lengths. In the third Y site, Y is bonded to one Ru and five Br atoms to form distorted YRuBr5 octahedra that share corners with three YRu3Br3 octahedra and edges with eight YRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. The Y–Ru bond length is 2.69 Å. There are a spread of Y–Br bond distances ranging from 2.91–3.24 Å. Ru is bonded to six Y atoms to form edge-sharing RuY6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Y atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Y atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Y atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Y atoms.

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Materials Data on Y3RuI3 by Materials Project

Y3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ru and three I atoms to form distorted edge-sharing YRu3I3 octahedra. There are two shorter (2.74 Å) and one longer (2.84 Å) Y–Ru bond lengths. There are one shorter (3.29 Å) and two longer (3.37 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ru and four I atoms. Both Y–Ru bond lengths are 2.80 Å. There are a spread of Y–I bond distances ranging from 3.26–3.52 Å. Ru is bonded to six Y atoms to form distorted edge-sharing RuY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 5-coordinate geometry to five Y atoms.

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Materials Data on Y3IrI3 by Materials Project

Y3IrI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ir and three I atoms to form distorted edge-sharing YIr3I3 octahedra. There are two shorter (2.79 Å) and one longer (2.92 Å) Y–Ir bond lengths. There are one shorter (3.26 Å) and two longer (3.33 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ir and five I atoms. The Y–Ir bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.58 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ir and four I atoms. Both Y–Ir bond lengths are 2.79 Å. There are a spread of Y–I bond distances ranging from 3.30–3.59 Å. Ir is bonded in a 6-coordinate geometry to six Y atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a 4-coordinate geometry to four Y atoms.

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Materials Data on YSiPd by Materials Project

YPdSi crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Y–Pd bond distances ranging from 2.92–3.12 Å. There are a spread of Y–Si bond distances ranging from 3.02–3.21 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are two shorter (3.08 Å) and four longer (3.10 Å) Y–Pd bond lengths. There are four shorter (3.11 Å) and two longer (3.15 Å) Y–Si bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Si atoms. All Y–Pd bond lengths are 3.20 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Y–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Y, one Pd, and three Si atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.51 Å) and one longer (2.54 Å) Pd–Si bond lengths. In the second Pd site, 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 2.53–2.78 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Y and four Pd atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Y, three Pd, and one Si atom. The Si–Si bond length is 2.61 Å.

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Materials Data on Y5Mg8Cu5 by Materials Project

Y5Cu5Mg8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Y and four Cu atoms. Both Mg–Y bond lengths are 3.33 Å. There are a spread of Mg–Cu bond distances ranging from 2.74–2.87 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.72 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two Cu atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Y and four Cu atoms to form distorted edge-sharing MgY2Cu4 tetrahedra. Both Mg–Y bond lengths are 3.20 Å. There are two shorter (2.68 Å) and two longer (2.82 Å) Mg–Cu bond lengths. In the fifth Mg site, Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.96–3.03 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to six Mg and five Cu atoms. There are four shorter (3.07 Å) and one longer (3.11 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to three Mg and six Y atoms.

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Materials Data on Y2N6O25 by Materials Project

Y(N2O7)2YN2O11 crystallizes in the orthorhombic C222_1 space group. The structure is zero-dimensional and consists of four Y(N2O7)2 clusters and four YN2O11 clusters. In each Y(N2O7)2 cluster, Y is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Y–O bond distances ranging from 2.35–2.57 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 is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. 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 1.24–1.28 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the second O site, O is bonded in a single-bond geometry to one N 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 a distorted single-bond geometry to one Y and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Y and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In each YN2O11 cluster, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.28–2.54 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.29 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one Y 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 a single-bond geometry to one Y atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one 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.

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Materials Data on Y5(Ge5Ir2)2 by Materials Project

Y5(Ir2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Y–Ir bond lengths are 3.22 Å. There are eight shorter (2.99 Å) and four longer (3.36 Å) Y–Ge bond lengths. In the second Y site, Y is bonded to four equivalent Ir and eight Ge atoms to form face-sharing YGe8Ir4 cuboctahedra. All Y–Ir bond lengths are 3.13 Å. There are a spread of Y–Ge bond distances ranging from 2.95–3.08 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Y–Ir bond lengths are 3.34 Å. There are a spread of Y–Ge bond distances ranging from 3.29–3.38 Å. Ir is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Y, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Y, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.90 Å.

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DOE OSTI2020

Materials Data on Y5(SiO4)3 by Materials Project

Y5(SiO4)3 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 to six O atoms to form distorted YO6 pentagonal pyramids that share edges with two equivalent SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.74 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.83 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.78–2.02 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one YO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Y and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Y and one Si atom. In the third O site, O is bonded in a see-saw-like geometry to three Y and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Y and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Y and one Si atom.

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