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DOE OSTI2020

Materials Data on YSiPd by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg8Cu5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2N6O25 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Ge5Ir2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(SiO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4ZrNi25 by Materials Project

Y4ZrNi25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.15 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.81–3.13 Å. Zr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.77–3.13 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Y, one Zr, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.81 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to one Y, two equivalent Zr, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.72 Å. In the sixth Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form NiZr4Ni8 cuboctahedra that share corners with sixteen NiY2Zr2Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the seventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiZr4Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the ninth Ni site, Ni is bonded to two equivalent Y, two equivalent Zr, and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY2Zr2Ni8 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.47 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the eleventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg3Zn4 by Materials Project

Mg3Y2Zn4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, four Y, and five Zn atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.12–3.54 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–2.92 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. All Y–Y bond lengths are 3.51 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to six equivalent Mg, three Y, and eight Zn atoms. Both Y–Y bond lengths are 3.46 Å. There are a spread of Y–Zn bond distances ranging from 3.08–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg, two equivalent Y, and six Zn atoms to form a mixture of distorted corner and face-sharing ZnY2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Y, and six Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the third Zn site, Zn is bonded to four equivalent Mg, four equivalent Y, and four Zn atoms to form a mixture of distorted corner and face-sharing ZnY4Mg4Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3SOF5 by Materials Project

Y3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Y–S bond lengths are 2.89 Å. There are one shorter (2.31 Å) and one longer (2.36 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.35–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Y–S bond lengths are 2.88 Å. The Y–O bond length is 2.25 Å. There are a spread of Y–F bond distances ranging from 2.30–2.51 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Y–S bond lengths are 2.89 Å. The Y–O bond length is 2.27 Å. There are a spread of Y–F bond distances ranging from 2.29–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Y–S bond lengths are 3.01 Å. Both Y–O bond lengths are 2.31 Å. There are a spread of Y–F bond distances ranging from 2.31–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Y–S bond lengths are 2.87 Å. There are a spread of Y–F bond distances ranging from 2.31–2.40 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Y–S bond lengths are 3.01 Å. Both Y–O bond lengths are 2.32 Å. There are a spread of Y–F bond distances ranging from 2.30–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Y3+, two O2-, and ten F1- atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.09–3.26 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Y3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.11 Å. There are a spread of S–F bond distances ranging from 3.06–3.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ and three S2- atoms to form OY4S3 tetrahedra that share corners with three equivalent OY4S3 tetrahedra, corners with seven FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, a faceface with one OY4S3 tetrahedra, and faces with three FY4S3 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ and three S2- atoms to form distorted OY4S3 tetrahedra that share corners with three equivalent OY4S3 tetrahedra, corners with seven FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, a faceface with one OY4S3 tetrahedra, and faces with three FY4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with four FY4S3 tetrahedra, corners with six OY4S3 tetrahedra, edges with six FY4S3 tetrahedra, faces with two OY4S3 tetrahedra, and faces with two equivalent FY4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with two equivalent OY4S3 tetrahedra, corners with eight FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, faces with two equivalent OY4S3 tetrahedra, and faces with two FY4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with two equivalent OY4S3 tetrahedra, corners with eight FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, faces with two equivalent OY4S3 tetrahedra, and faces with two FY4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with four OY4S3 tetrahedra, corners with six FY4S3 tetrahedra, edges with two equivalent FY4S3 tetrahedra, edges with four OY4S3 tetrahedra, and faces with four FY4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form MgY6Mg6 cuboctahedra that share corners with twelve MgY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, edges with twelve equivalent YY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with twelve equivalent YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with five equivalent YY10Mg6 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with fifteen YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with five equivalent YY10Mg6 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, faces with six equivalent MgY6Mg6 cuboctahedra, and faces with fifteen YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å. All Mg–Y bond lengths are 3.42 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with twelve YY6Mg6 cuboctahedra, edges with twelve MgY6Mg6 cuboctahedra, edges with twelve YY6Mg6 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY6Mg6 cuboctahedra. All Y–Y bond lengths are 3.47 Å. In the second Y site, Y is bonded to six Mg and ten equivalent Y atoms to form YY10Mg6 cuboctahedra that share corners with ten MgY6Mg6 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with eight MgY6Mg6 cuboctahedra, edges with sixteen YY6Mg6 cuboctahedra, faces with sixteen equivalent YY10Mg6 cuboctahedra, and faces with eighteen MgY6Mg6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–6.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6InCo2 by Materials Project

Y6Co2In crystallizes in the orthorhombic Immm 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 Co and two In atoms. There are one shorter (2.84 Å) and one longer (3.23 Å) Y–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.36 Å) Y–In bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.93 Å) and one longer (3.29 Å) Y–Co bond lengths. There are one shorter (3.27 Å) and one longer (3.66 Å) Y–In bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.78 Å) and two longer (2.87 Å) Y–Co bond lengths. The Y–In bond length is 3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.42 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.23 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Y atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Co5Bi by Materials Project

Y12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Y–Co bond distances ranging from 2.88–3.33 Å. The Y–Bi bond length is 3.63 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.71 Å) and two longer (2.86 Å) Y–Co bond lengths. The Y–Bi bond length is 3.50 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to three Co and one Bi atom. There are a spread of Y–Co bond distances ranging from 2.71–3.43 Å. The Y–Bi bond length is 3.46 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.30 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.19 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Y atoms. Bi is bonded in a cuboctahedral geometry to twelve Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh by Materials Project

ThY is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six equivalent Y atoms to form ThY6Th6 cuboctahedra that share corners with twelve ThY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve equivalent YY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with twelve equivalent YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the second Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the third Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Th and six equivalent Y atoms to form YY6Th6 cuboctahedra that share corners with twelve YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve YY6Th6 cuboctahedra, faces with six equivalent YY6Th6 cuboctahedra, and faces with twelve ThY6Th6 cuboctahedra. All Y–Y bond lengths are 3.56 Å. In the second Y site, Y is bonded to six Th and ten equivalent Y atoms to form YY10Th6 cuboctahedra that share corners with ten ThY6Th6 cuboctahedra, corners with twelve YY6Th6 cuboctahedra, edges with eight ThY6Th6 cuboctahedra, edges with sixteen YY6Th6 cuboctahedra, faces with sixteen equivalent YY10Th6 cuboctahedra, and faces with eighteen ThY6Th6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.56–7.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y15Ni32 by Materials Project

Y15Ni32 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m 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 equivalent Ni atoms. All Y–Ni bond lengths are 2.99 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to nine Ni atoms. There are six shorter (2.76 Å) and three longer (3.18 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.01 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.79–3.19 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Y and six Ni atoms to form a mixture of face, edge, and corner-sharing NiY6Ni6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.73 Å. In the third Ni site, Ni is bonded to six Y and six Ni atoms to form a mixture of face, edge, and corner-sharing NiY6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.57 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Co2Sn by Materials Project

Y6Co2Sn crystallizes in the orthorhombic Immm 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 Co and two Sn atoms. There are one shorter (2.75 Å) and one longer (3.21 Å) Y–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.35 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.95 Å) and one longer (3.20 Å) Y–Co bond lengths. There are one shorter (3.26 Å) and one longer (3.68 Å) Y–Sn bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.77 Å) and two longer (2.89 Å) Y–Co bond lengths. The Y–Sn bond length is 3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.69 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Y atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Ge5Rh2)2 by Materials Project

Y5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Y–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Y–Ge bond lengths. In the second Y site, Y is bonded to four equivalent Rh and eight Ge atoms to form face-sharing YGe8Rh4 cuboctahedra. All Y–Rh bond lengths are 3.13 Å. There are a spread of Y–Ge bond distances ranging from 2.96–3.13 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Y–Rh bond lengths are 3.35 Å. There are a spread of Y–Ge bond distances ranging from 3.25–3.35 Å. Rh is bonded in a 5-coordinate geometry to five Y and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Y, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Y and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(FeTe)2 by Materials Project

Y5(FeTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Fe and four equivalent Te atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Y–Fe bond lengths. There are two shorter (3.31 Å) and two longer (3.35 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Fe and three equivalent Te atoms. There are one shorter (2.91 Å) and two longer (2.93 Å) Y–Fe bond lengths. There are one shorter (3.19 Å) and two longer (3.20 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to two Fe and two equivalent Te atoms. There are one shorter (2.99 Å) and one longer (3.44 Å) Y–Fe bond lengths. Both Y–Te bond lengths are 3.22 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.29 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sn5Rh3 by Materials Project

Y2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 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 five Rh and eight Sn atoms. There are a spread of Y–Rh bond distances ranging from 2.87–3.37 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.41 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Y–Rh bond lengths are 3.27 Å. There are four shorter (3.18 Å) and two longer (3.20 Å) Y–Sn bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Y and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.90 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.81 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Y and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Rh atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Y, three Rh, and one Sn atom. The Sn–Sn bond length is 3.16 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and four Rh atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Y, three equivalent Rh, and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Y and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Si5Rh9 by Materials Project

Y4Rh9Si5 crystallizes in the trigonal R-3m 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 two Y, twelve Rh, and six Si atoms. There are one shorter (3.29 Å) and one longer (3.46 Å) Y–Y bond lengths. There are six shorter (3.27 Å) and six longer (3.38 Å) Y–Rh bond lengths. All Y–Si bond lengths are 3.21 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Rh atoms. There are three shorter (3.03 Å) and six longer (3.09 Å) Y–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Rh–Rh bond lengths. There are two shorter (2.41 Å) and one longer (2.54 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Y and four Si atoms. All Rh–Si bond lengths are 2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Rh atoms.

36 MATERIALS SCIENCE↗