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DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y 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 ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with eight equivalent YY4Mg8 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.44 Å. Both Mg–Y bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with six MgY2Mg10 cuboctahedra, edges with twelve YY4Mg8 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.38 Å. All Mg–Y bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YY4Mg8 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with ten MgY2Mg10 cuboctahedra, and faces with ten YY4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. All Mg–Y bond lengths are 3.38 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Y atoms to form MgY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with six YY4Mg8 cuboctahedra, edges with twelve MgY2Mg10 cuboctahedra, faces with four YY4Mg8 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. There are two shorter (3.28 Å) and two longer (3.33 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. There are two shorter (3.38 Å) and two longer (3.50 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY4Mg8 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. Both Y–Y bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.42 Å. There are one shorter (3.28 Å) and two longer (3.34 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Y atoms to form distorted MgY5Mg7 cuboctahedra that share corners with twelve MgY5Mg7 cuboctahedra, edges with three equivalent MgY4Mg8 cuboctahedra, edges with eight YY4Mg8 cuboctahedra, faces with five MgY5Mg7 cuboctahedra, and faces with eight YY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.45 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.53 Å. In the third Mg site, Mg is bonded to eight Mg and four Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with twelve MgY5Mg7 cuboctahedra, edges with three equivalent MgY5Mg7 cuboctahedra, edges with six YY4Mg8 cuboctahedra, faces with five MgY5Mg7 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.31–3.49 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and four Y atoms. Both Mg–Mg bond lengths are 3.31 Å. There are two shorter (3.32 Å) and two longer (3.37 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with six MgY5Mg7 cuboctahedra, faces with five YY4Mg8 cuboctahedra, and faces with nine MgY5Mg7 cuboctahedra. There are two shorter (3.31 Å) and two longer (3.48 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with eight MgY5Mg7 cuboctahedra, faces with five YY4Mg8 cuboctahedra, and faces with eight MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6RhI10 by Materials Project

Y6RhI10 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 Rh and five I atoms to form a mixture of distorted edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Rh bond length is 2.66 Å. There are a spread of Y–I bond distances ranging from 3.06–3.38 Å. In the second Y site, Y is bonded to one Rh and five I atoms to form a mixture of edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Y–Rh bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.02–3.30 Å. In the third Y site, Y is bonded to one Rh and five I atoms to form a mixture of edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Rh bond length is 2.73 Å. There are a spread of Y–I bond distances ranging from 3.12–3.33 Å. Rh is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two 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 3-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6NiI10 by Materials Project

Y6NiI10 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 Ni and five I atoms to form a mixture of distorted edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Y–Ni bond length is 2.67 Å. There are a spread of Y–I bond distances ranging from 3.12–3.36 Å. In the second Y site, Y is bonded to one Ni and five I atoms to form a mixture of edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Y–Ni bond length is 2.69 Å. There are a spread of Y–I bond distances ranging from 3.06–3.36 Å. In the third Y site, Y is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Y–Ni bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.05–3.34 Å. Ni is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two 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 distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
NASA NTRS2017

BrO and Inferred Bry Profiles over the Western Pacific: Relevance of Inorganic Bromine Sources and a Bry Minimum in the Aged Tropical Tropopause Layer

We report measurements of bromine monoxide (BrO) and use an observationally constrained chemical box model to infer total gas-phase inorganic bromine (Br(sub y)) over the tropical western Pacific Ocean (tWPO) during the CONTRAST field campaign (January-February 2014). The observed BrO and inferred Bry profiles peak in the marine boundary layer (MBL), suggesting the need for a bromine source from sea-salt aerosol (SSA), in addition to organic bromine (CBry ). Both profiles are found to be C-shaped with local maxima in the upper free troposphere (FT). The median tropospheric BrO vertical column density (VCD) was measured as 1.6 x 10(exp 13) molec cm(exp -2), compared to model predictions of 0.9 x 10(exp 13) molec cm(exp -2) in GEOS-Chem (CBr(sub y) but no SSA source), 0.4 x 10(exp 13) molec cm(exp -2) in CAM-Chem (CBr(sub y) and SSA), and 2.1 x 10(exp 13) molec cm(exp -2) in GEOS-Chem (CBry and SSA). Neither global model fully captures the Cshape of the Br(sun y) profile. A local Br(sub y) maximum of 3.6 ppt (2.9-4.4 ppt; 95% confidence interval, CI) is inferred between 9.5 and 13.5 km in air masses influenced by recent convective outflow. Unlike BrO, which increases from the convective tropical tropopause layer (TTL) to the aged TTL, gas-phase Br(sub y) decreases from the convective TTL to the aged TTL. Analysis of gas-phase Br(sub y) against multiple tracers (CFC-11, H2O/O3 ratio, and potential temperature) reveals a Br(sub y) minimum of 2.7 ppt (2.3-3.1 ppt; 95% CI) in the aged TTL, which agrees closely with a stratospheric injection of 2.6 +/- 0.6 ppt of inorganic Br(sub y) (estimated from CFC-11 correlations), and is remarkably insensitive to assumptions about heterogeneous chemistry. Bry increases to 6.3 ppt (5.6-7.0 ppt; 95% CI) in the stratospheric "middleworld" and 6.9 ppt (6.5-7.3 ppt; 95% CI) in the stratospheric "overworld". The local Br(sub y) minimum in the aged TTL is qualitatively (but not quantitatively) captured by CAM-Chem, and suggests a more complex partitioning of gas-phase and aerosol Br(sub y) species than previously recognized. Our data provide corroborating evidence that inorganic bromine sources (e.g., SSA-derived gas-phase Br(sub y) ) are needed to explain the gas-phase Br(sub y) budget in the upper free troposphere and TTL. They are also consistent with observations of significant bromide in Upper Troposphere-Lower Stratosphere aerosols. The total Br(sub y) budget in the TTL is currently not closed, because of the lack of concurrent quantitative measurements of gas-phase Br(sub y) species (i.e., BrO, HOBr, HBr, etc.) and aerosol bromide. Such simultaneous measurements are needed to (1) quantify SSA-derived Br(sub y) in the upper FT, (2) test Br(sub y) partitioning, and possibly explain the gas-phase Br(sub y) minimum in the aged TTL, (3) constrain heterogeneous reaction rates of bromine, and (4) account for all of the sources of Br(sub y) to the lower stratosphere.

Atmospheric Chemistry; bromine; troposphere; CONTR↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗