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DOE OSTI2020

Materials Data on Y4CdRu by Materials Project

Y4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both Y–Ru bond lengths are 3.47 Å. Both Y–Cd bond lengths are 3.30 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Y–Ru bond lengths are 2.85 Å. All Y–Cd bond lengths are 3.48 Å. In the third Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both Y–Ru bond lengths are 2.78 Å. Both Y–Cd bond lengths are 3.51 Å. Ru is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg16Cu5 by Materials Project

Y5Cu5Mg16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.81 Å. In the third Mg site, Mg is bonded in a water-like geometry to one Mg and two equivalent Cu atoms. The Mg–Mg bond length is 3.22 Å. Both Mg–Cu bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. There are two shorter (3.19 Å) and one longer (3.28 Å) Mg–Mg bond lengths. The Mg–Cu bond length is 2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.75–2.85 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted face-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Y bond length is 3.78 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.78 Å. In the ninth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.99 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to one Mg and four Cu atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.98 Å) and four longer (3.01 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 five Mg and four 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 six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Bi3 by Materials Project

Y5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to five Bi atoms to form distorted YBi5 square pyramids that share corners with five equivalent YBi6 octahedra, corners with four equivalent YBi5 trigonal bipyramids, an edgeedge with one YBi6 octahedra, edges with two equivalent YBi5 square pyramids, an edgeedge with one YBi5 trigonal bipyramid, a faceface with one YBi6 octahedra, and a faceface with one YBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Y–Bi bond distances ranging from 3.18–3.27 Å. In the second Y site, Y is bonded to six Bi atoms to form distorted YBi6 octahedra that share corners with five equivalent YBi5 square pyramids, corners with six equivalent YBi5 trigonal bipyramids, an edgeedge with one YBi5 square pyramid, edges with two equivalent YBi5 trigonal bipyramids, faces with two equivalent YBi6 octahedra, and a faceface with one YBi5 square pyramid. There are a spread of Y–Bi bond distances ranging from 3.14–3.46 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Y–Bi bond distances ranging from 3.12–3.53 Å. In the fourth Y site, Y is bonded to five Bi atoms to form distorted YBi5 trigonal bipyramids that share corners with six equivalent YBi6 octahedra, corners with four equivalent YBi5 square pyramids, edges with two equivalent YBi6 octahedra, an edgeedge with one YBi5 square pyramid, edges with two equivalent YBi5 trigonal bipyramids, and a faceface with one YBi5 square pyramid. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Y–Bi bond distances ranging from 3.15–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Y atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4InIr by Materials Project

Y4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Y–Ir bond lengths are 2.83 Å. Both Y–In bond lengths are 3.49 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Y–Ir bond lengths are 3.48 Å. Both Y–In bond lengths are 3.26 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Y–Ir bond lengths are 2.86 Å. All Y–In bond lengths are 3.49 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms. In is bonded in a 12-coordinate geometry to nine Y and three equivalent In atoms. All In–In bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5U2O12 by Materials Project

U2Y5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.20 Å. In the second U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.20 Å. In the third U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.18 Å. In the fourth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.62 Å. In the fifth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.65 Å. In the sixth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.64 Å. There are fifteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.69 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.68 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.65 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.65 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.72 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.69 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.65 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.69 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.69 Å. In the twelfth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.71 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.69 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.72 Å. In the fifteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.70 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the tenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twelfth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the sixteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the twentieth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the twenty-first O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the thirtieth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(In2Pd)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17H3 by Materials Project

Y2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent H atoms. All Y–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, faces with six equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent HY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.81 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to two Y and four Fe atoms to form HY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent HY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4CdPt by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga7Cu4 by Materials Project

Y3Cu4Ga7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to five Cu and ten Ga atoms. There are a spread of Y–Cu bond distances ranging from 3.02–3.38 Å. There are a spread of Y–Ga bond distances ranging from 3.04–3.37 Å. In the second Y site, Y is bonded to four equivalent Cu and eight Ga atoms to form distorted YGa8Cu4 cuboctahedra that share edges with two equivalent GaY4Ga4Cu4 cuboctahedra and faces with two equivalent YGa8Cu4 cuboctahedra. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 3.07–3.15 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Y, one Cu, and seven Ga atoms. The Cu–Cu bond length is 2.51 Å. There are a spread of Cu–Ga bond distances ranging from 2.55–2.79 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Y, one Cu, and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.45–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Cu, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, five Cu, and one Ga atom. The Ga–Ga bond length is 2.77 Å. In the third Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share edges with two equivalent YGa8Cu4 cuboctahedra and faces with two equivalent GaY4Ga4Cu4 cuboctahedra. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Y, two Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe14C by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10(SiGe)3 by Materials Project

Y10(GeSi)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent Si atoms. All Y–Ge bond lengths are 3.08 Å. All Y–Si bond lengths are 3.06 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ge and two equivalent Si atoms. There are two shorter (2.93 Å) and one longer (3.08 Å) Y–Ge bond lengths. Both Y–Si bond lengths are 3.45 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Si atoms. Both Y–Ge bond lengths are 3.45 Å. There are two shorter (2.93 Å) and one longer (3.09 Å) Y–Si bond lengths. Ge is bonded in a 9-coordinate geometry to nine Y atoms. Si is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4CdIr by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Al7Si by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mn17C3 by Materials Project

Y2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Y–Mn bond lengths. All Y–C bond lengths are 2.51 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Y–Mn bond lengths. All Y–C bond lengths are 2.51 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent C atoms. All Y–C bond lengths are 2.44 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Y and ten Mn atoms to form MnY2Mn10 cuboctahedra that share corners with four equivalent MnY2Mn10 cuboctahedra, corners with two equivalent CY2Mn4 octahedra, faces with six equivalent MnY2Mn10 cuboctahedra, and faces with four equivalent CY2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.45–2.64 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.67 Å. The Mn–C bond length is 1.88 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Y and thirteen Mn atoms. There are one shorter (2.33 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.91 Å. C is bonded to two Y and four Mn atoms to form CY2Mn4 octahedra that share corners with two equivalent MnY2Mn10 cuboctahedra, corners with four equivalent CY2Mn4 octahedra, and faces with four equivalent MnY2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4CdNi by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CuGe6 by Materials Project

Y2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.00–3.14 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four equivalent Cu and ten Ge atoms. All Y–Cu bond lengths are 3.11 Å. There are a spread of Y–Ge bond distances ranging from 3.11–3.36 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. The Ge–Ge bond length is 2.48 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17N3 by Materials Project

Y2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Y–Fe bond lengths. All Y–N bond lengths are 2.54 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Y–Fe bond lengths. All Y–N bond lengths are 2.54 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent N atoms. All Y–N bond lengths are 2.46 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, faces with six equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two Y and four Fe atoms to form NY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent NY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗