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DOE OSTI2020

Materials Data on Y6Te2Rh by Materials Project

Y6RhTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to two equivalent Rh and one Te atom. Both Y–Rh bond lengths are 2.92 Å. The Y–Te bond length is 3.31 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to two equivalent Rh and three Te atoms. Both Y–Rh bond lengths are 2.94 Å. There are one shorter (3.10 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Y–Te bond distances ranging from 3.06–3.31 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Rh and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.27 Å) Y–Rh bond lengths. Both Y–Te bond lengths are 3.28 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Y–Te bond lengths. In the sixth Y site, Y is bonded in a distorted L-shaped geometry to one Rh and one Te atom. The Y–Rh bond length is 3.25 Å. The Y–Te bond length is 3.13 Å. Rh is bonded in a 6-coordinate geometry to eight Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7C3I6O by Materials Project

Y7C3OI6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y7C3OI6 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.50 Å) and two longer (2.59 Å) Y–C bond lengths. There are one shorter (3.18 Å) and two longer (3.25 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.50 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.01 Å) and two longer (3.35 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two equivalent C, two equivalent O, and two equivalent I atoms. Both Y–C bond lengths are 2.66 Å. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.48 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.11 Å) and one longer (3.61 Å) Y–I bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. In the second C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four equivalent CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the second I site, I is bonded in a 2-coordinate geometry to four 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 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ni2 by Materials Project

Ni2Y3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.79–3.66 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.73–3.40 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.79–3.42 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Y–Ni bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.73 Å) and two longer (3.03 Å) Y–Ni bond lengths. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.01 Å. In the seventh Y site, Y is bonded in a 5-coordinate geometry to five Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.76–2.94 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.62 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.50 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two Ni atoms. The Ni–Ni bond length is 2.52 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ti2Fe22N by Materials Project

Y2Ti2Fe22N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Y–Ti bond length is 3.20 Å. There are a spread of Y–Fe bond distances ranging from 3.08–3.34 Å. Both Y–N bond lengths are 2.39 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Y–Ti bond length is 3.18 Å. There are a spread of Y–Fe bond distances ranging from 2.98–3.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.91 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.91 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. The Fe–N bond length is 1.91 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Ti, and eight Fe atoms. There are four shorter (2.46 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.67 Å. The Fe–N bond length is 1.92 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–N bond length is 1.92 Å. In the eighth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY2TiFe9 cuboctahedra, edges with six FeY2Fe10 cuboctahedra, and faces with eight FeY2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the ninth Fe site, Fe is bonded to two Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one NY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with six FeY2TiFe9 cuboctahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.64 Å. In the tenth Fe site, Fe is bonded to two Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one NY2Fe4 octahedra, edges with four FeY2TiFe9 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the eleventh Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four FeY2TiFe9 cuboctahedra, faces with six FeY2TiFe9 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.63 Å. In the twelfth Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, one Ti, and eleven Fe atoms. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight FeY2TiFe9 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight FeY2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
NASA NTRS1997

On the Relation between Stratospheric Chlorine/Bromine Loading and Short-Lived Tropospheric Source Gases

Current methods for estimating the concentrations of inorganic chlorine/bromine species Cl(y)/Br(y) in the stratosphere due to decomposition of tropospheric source gases assume that the Cl(y)/Br(y) concentration in the stratosphere is determined mainly by the balance between production from in situ oxidation of the source gases in the stratosphere and removal by transport of Cl(y)/Br(y) out of the stratosphere. The rationale being that for source gases whose lifetimes are of the order of several months or longer the concentration of Cl(y)/Br(y) in the troposphere is small because they are produced at a relatively slow rate and also removed efficiently by washout processes. As a result of the small concentration, the rate at which Cl(y)/Br(y) is transported to the stratosphere is expected to be small compared to the in situ stratospheric production. Thus the transport of Cl(y)/Br(y) from the troposphere contributes little to the stratospheric concentration. In contrast, the origin of stratospheric Cl(y)/Br(y) from reactive source gases with tropospheric lifetimes comparable to the washout lifetime of Cl(y)/Br(y) (of the order of 10-30 days) in the troposphere is distinctly different. The in situ source in the stratosphere is expected to be significantly smaller because only a small portion of the source gas is expected to survive the troposphere to be transported into this region. At the same time these short-lived source gases produce appreciable amounts of Cl(y)/Br(y) in the troposphere such that transport to the stratosphere offers a larger source for stratospheric Cl(y)/Br(y) than in situ production. Thus, for reactive source species, simple methods of estimating the concentration of stratospheric Cl(y)/Br(y) that ignore the tropospheric contribution will seriously underestimate the loading. Therefore estimation of the stratospheric Cl(y)/Br(y) loading requires not only measurements of tropospheric source gases but also measurements of Cl(y)/Br(y) at the tropopause. This paper illustrates the mechanism by using results from a two-dimensional chemistry-transport model. However, in view of the importance of tropospheric transport on stratospheric loading the detailed values should be further evaluated using a three-dimensional model with appropriate treatment of convective transport.

Ko, Malcolm K. W.↗
DOE OSTI2020

Materials Data on Y3Se4 by Materials Project

Y3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Y–Se bond distances ranging from 2.82–2.96 Å. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.86 Å) and four longer (2.88 Å) Y–Se bond lengths. In the third Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–Se bond distances ranging from 2.85–2.91 Å. In the fourth Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Y–Se bond distances ranging from 2.86–2.89 Å. In the fifth Y site, Y is bonded to six Se atoms to form edge-sharing YSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.89 Å) Y–Se bond lengths. In the sixth Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Y–Se bond distances ranging from 2.85–2.90 Å. There are six inequivalent Se sites. In the first Se site, Se is bonded to five Y atoms to form SeY5 square pyramids that share corners with three equivalent SeY6 octahedra, corners with two equivalent SeY5 square pyramids, and edges with three equivalent SeY5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourth Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with three equivalent SeY6 octahedra, corners with three equivalent SeY5 square pyramids, and an edgeedge with one SeY5 square pyramid. The corner-sharing octahedral tilt angles are 0°. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Se site, Se is bonded to five Y atoms to form SeY5 square pyramids that share corners with three equivalent SeY5 square pyramids, an edgeedge with one SeY6 octahedra, and edges with three equivalent SeY5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Zn5Ge6 by Materials Project

Y4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.17 Å) and two longer (3.26 Å) Y–Zn bond lengths. There are a spread of Y–Ge bond distances ranging from 3.04–3.18 Å. In the second Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.89–2.97 Å. In the third Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.95–3.03 Å. In the fourth Y site, Y is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Y–Zn bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Ge bond distances ranging from 3.02–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two YGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four YGe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.67 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.63 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Y, one Zn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Y and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Y and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6N8O49 by Materials Project

Y6N6O41(NO3)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, one oxygen molecule, and one Y6N6O41 cluster. In the Y6N6O41 cluster, there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.21–2.64 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.20–3.07 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 2.27–2.96 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 (1.29 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 (1.22 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 1.23–1.30 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in an 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 an 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 O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the sixth O site, O is bonded in a water-like geometry to one Y and one O atom. The O–O bond length is 1.30 Å. 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 an L-shaped geometry to one Y and one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one O atom. The O–O bond length is 1.48 Å. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y and one O atom. The O–O bond length is 1.99 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one N atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to six Y and two equivalent O atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Y atom. In the nineteenth O site, O is bonded in a water-like geometry to two O atoms. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Y and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY9Mg3 cuboctahedra, faces with five MgY8Mg4 cuboctahedra, and faces with fifteen YY9Mg3 cuboctahedra. There are two shorter (3.36 Å) and two longer (3.52 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.34–3.65 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY9Mg3 cuboctahedra, faces with five MgY8Mg4 cuboctahedra, and faces with fifteen YY9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.52 Å. There are a spread of Mg–Y bond distances ranging from 3.39–3.79 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to three Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with eight YY7Mg5 cuboctahedra, edges with ten MgY8Mg4 cuboctahedra, faces with seven MgY8Mg4 cuboctahedra, and faces with thirteen YY9Mg3 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.53 Å. In the second Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with eight MgY8Mg4 cuboctahedra, edges with ten YY9Mg3 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY9Mg3 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.46–3.52 Å. In the third Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with six MgY8Mg4 cuboctahedra, edges with twelve YY9Mg3 cuboctahedra, faces with nine MgY8Mg4 cuboctahedra, and faces with eleven YY9Mg3 cuboctahedra. There are two shorter (3.52 Å) and two longer (3.56 Å) Y–Y bond lengths. In the fourth Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with six MgY8Mg4 cuboctahedra, edges with twelve YY9Mg3 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY9Mg3 cuboctahedra. Both Y–Y bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(NiTe)2 by Materials Project

Y5(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.76 Å) and one longer (3.10 Å) Y–Ni bond lengths. There are one shorter (3.20 Å) and two longer (3.25 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.72 Å) and one longer (2.79 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.76 Å) and one longer (2.84 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.21 Å) Y–Te bond lengths. In the fourth Y site, Y is bonded in a 5-coordinate geometry to two Ni and three Te atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Y–Ni bond lengths. There are two shorter (3.23 Å) and one longer (3.54 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.14 Å) Y–Ni bond lengths. There are two shorter (3.19 Å) and one longer (3.35 Å) Y–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3H by Materials Project

Y3H crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two Y3H sheets oriented in the (0, 0, 1) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded in a single-bond geometry to two equivalent Y and one H atom. Both Y–Y bond lengths are 3.51 Å. The Y–H bond length is 2.19 Å. In the second Y site, Y is bonded in a linear geometry to four equivalent Y and two equivalent H atoms. There are two shorter (3.65 Å) and two longer (3.70 Å) Y–Y bond lengths. Both Y–H bond lengths are 2.26 Å. In the third Y site, Y is bonded in a bent 120 degrees geometry to one Y and two equivalent H atoms. The Y–Y bond length is 3.61 Å. Both Y–H bond lengths are 2.20 Å. In the fourth Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, edges with two equivalent YY12 cuboctahedra, edges with eight equivalent HY4 tetrahedra, and faces with two equivalent YY12 cuboctahedra. Both Y–Y bond lengths are 3.67 Å. H is bonded to four Y atoms to form HY4 tetrahedra that share corners with three equivalent HY4 tetrahedra and edges with four equivalent YY12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.51 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.43–3.47 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY10Mg2 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å. There are a spread of Mg–Y bond distances ranging from 3.46–3.59 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with eight equivalent MgY8Mg4 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.61 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with six YY6Mg6 cuboctahedra, edges with twelve MgY8Mg4 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. There are four shorter (3.51 Å) and two longer (3.52 Å) Y–Y bond lengths. In the third Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with four equivalent MgY8Mg4 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, faces with ten MgY8Mg4 cuboctahedra, and faces with ten YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.51 Å. In the fourth Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with six MgY8Mg4 cuboctahedra, edges with twelve YY10Mg2 cuboctahedra, faces with four MgY8Mg4 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4BBr6 by Materials Project

Y4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.65 Å) and one longer (2.68 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.90–3.01 Å. In the second Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–B bond length is 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.76–3.14 Å. In the third Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.61 Å) and one longer (2.67 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.89–3.09 Å. In the fourth Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. The Y–B bond length is 2.52 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.11 Å. B is bonded to six Y atoms to form edge-sharing BY6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZrCo6 by Materials Project

YZrCo6 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m 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 three equivalent Y and twelve Co atoms. All Y–Y bond lengths are 3.11 Å. There are a spread of Y–Co bond distances ranging from 2.83–3.12 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Zr and twelve Co atoms. There are three shorter (3.12 Å) and one longer (3.39 Å) Y–Zr bond lengths. There are a spread of Y–Co bond distances ranging from 2.82–3.05 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, one Zr, and twelve Co atoms. The Y–Zr bond length is 3.38 Å. There are a spread of Y–Co bond distances ranging from 2.82–3.14 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Y and twelve Co atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.14 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Y and eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.11 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.12 Å. There are ten inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoYZr4Co7 cuboctahedra, and faces with ten CoY3Zr3Co6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoY3Zr2Co7 cuboctahedra, and faces with ten CoY6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded to six Y and six Co atoms to form CoY6Co6 cuboctahedra that share corners with eighteen CoZr3Co6 cuboctahedra, edges with six equivalent CoY6Co6 cuboctahedra, and faces with twenty CoZr3Co6 cuboctahedra. All Co–Co bond lengths are 2.54 Å. In the fourth Co site, Co is bonded to three equivalent Y, three equivalent Zr, and six Co atoms to form CoY3Zr3Co6 cuboctahedra that share corners with eighteen CoZr3Co6 cuboctahedra, edges with six equivalent CoY3Zr3Co6 cuboctahedra, and faces with twenty CoZr3Co6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.51 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to three Y, two equivalent Zr, and seven Co atoms to form a mixture of corner, edge, and face-sharing CoY3Zr2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.44 Å. In the sixth Co site, Co is bonded to two equivalent Y, three Zr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.43 Å. In the seventh Co site, Co is bonded to three Y, two equivalent Zr, and seven Co atoms to form a mixture of corner, edge, and face-sharing CoY3Zr2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.43 Å. In the eighth Co site, Co is bonded to one Y, four Zr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYZr4Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.43 Å. In the ninth Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoY3Zr2Co7 cuboctahedra, and faces with ten CoZr3Co6 cuboctahedra. In the tenth Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoYZr4Co7 cuboctahedra, and faces with ten CoZr3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Si2NO8 by Materials Project

Y4Si2NO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.72 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to one N and seven O atoms. The Y–N bond length is 2.41 Å. There are a spread of Y–O bond distances ranging from 2.24–3.04 Å. In the third Y site, Y is bonded to one N and six O atoms to form distorted YNO6 hexagonal pyramids that share corners with three SiNO3 tetrahedra, edges with two equivalent YO6 octahedra, and edges with two SiNO3 tetrahedra. The Y–N bond length is 2.42 Å. There are a spread of Y–O bond distances ranging from 2.25–2.58 Å. In the fourth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share corners with five SiNO3 tetrahedra and edges with two equivalent YNO6 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share corners with two equivalent YNO6 hexagonal pyramids, corners with two equivalent YO6 octahedra, a cornercorner with one SiNO3 tetrahedra, and an edgeedge with one YNO6 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–53°. The Si–N bond length is 1.70 Å. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one YNO6 hexagonal pyramid, corners with three equivalent YO6 octahedra, a cornercorner with one SiNO3 tetrahedra, and an edgeedge with one YNO6 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 41–62°. The Si–N bond length is 1.71 Å. There is two shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. N is bonded to two Y and two Si atoms to form distorted NY2Si2 trigonal pyramids that share corners with three OY4 tetrahedra, corners with two equivalent OY3Si trigonal pyramids, and edges with two OY4 tetrahedra. There are eight inequivalent O sites. In the first O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with five OY4 tetrahedra, a cornercorner with one NY2Si2 trigonal pyramid, edges with two OY4 tetrahedra, an edgeedge with one NY2Si2 trigonal pyramid, and an edgeedge with one OY3Si trigonal pyramid. In the second O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with four OY4 tetrahedra, a cornercorner with one NY2Si2 trigonal pyramid, a cornercorner with one OY3Si trigonal pyramid, edges with two OY4 tetrahedra, and an edgeedge with one OY3Si trigonal pyramid. In the fourth O site, O is bonded to three Y and one Si atom to form distorted OY3Si tetrahedra that share corners with five OY4 tetrahedra, a cornercorner with one NY2Si2 trigonal pyramid, an edgeedge with one NY2Si2 trigonal pyramid, and an edgeedge with one OY3Si trigonal pyramid. In the fifth O site, O is bonded in a 3-coordinate 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 4-coordinate geometry to three Y and one Si atom. In the eighth O site, O is bonded to three Y and one Si atom to form distorted OY3Si trigonal pyramids that share a cornercorner with one OY4 tetrahedra, corners with two equivalent NY2Si2 trigonal pyramids, and edges with three OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga8Ni3 by Materials Project

Y3Ni3Ga8 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm 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 four Ni and ten Ga atoms. All Y–Ni bond lengths are 3.06 Å. There are a spread of Y–Ga bond distances ranging from 3.08–3.21 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Y–Ni bond lengths are 3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.18 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Ni and ten Ga atoms. There are a spread of Y–Ni bond distances ranging from 3.02–3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.48 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Y, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.46 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.45 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four Y and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Y, one Ni, and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.48 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.91 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two equivalent Ni, and four Ga atoms. There are one shorter (2.71 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Ni, and five Ga atoms. There are two shorter (2.64 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to four Y, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.01 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to four Y, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.06 Å. In the seventh Ga site, Ga is bonded to four Y and eight Ga atoms to form distorted face-sharing GaY4Ga8 cuboctahedra. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Ni, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Co3 by Materials Project

Y4Co3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.13 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.13 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.13 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. In the fifth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. In the sixth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Y and three Co atoms. All Co–Co bond lengths are 2.32 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Ga17Pd5 by Materials Project

Y6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share an edgeedge with one GaY4Ga4Pd4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.19–3.23 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Pd and ten Ga atoms. There are two shorter (3.10 Å) and two longer (3.26 Å) Y–Pd bond lengths. There are a spread of Y–Ga bond distances ranging from 3.09–3.52 Å. In the third Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Y–Pd bond lengths are 3.07 Å. There are a spread of Y–Ga bond distances ranging from 3.07–3.46 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.79 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Y and six Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.72 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Y and four Ga atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pd, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pd, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.71 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pd, and three Ga atoms. There are two shorter (2.65 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.55 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Y, four equivalent Pd, and four Ga atoms to form distorted GaY4Ga4Pd4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗