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DOE OSTI2020

Materials Data on Y5GaCo5 by Materials Project

Y5Co5Ga 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 seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.06 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.87–2.96 Å. There are two shorter (3.24 Å) and one longer (3.25 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.89–3.04 Å. The Y–Ga bond length is 3.23 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.50 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted edge and face-sharing GaY8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7C2I12N by Materials Project

Y7C2NI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. Both Y–C bond lengths are 2.64 Å. The Y–N bond length is 2.18 Å. There are a spread of Y–I bond distances ranging from 3.09–3.26 Å. In the second Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share an edgeedge with one YCI5 octahedra and edges with two YC2I5 pentagonal bipyramids. The Y–C bond length is 2.22 Å. There are a spread of Y–I bond distances ranging from 2.98–3.41 Å. In the third Y3+ site, Y3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.61 Å) and one longer (2.64 Å) Y–C bond lengths. The Y–N bond length is 2.18 Å. There are a spread of Y–I bond distances ranging from 3.06–3.25 Å. In the fourth Y3+ site, Y3+ is bonded to two C3- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.50 Å) and one longer (2.52 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.00–3.50 Å. In the fifth Y3+ site, Y3+ is bonded to two C3- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.52 Å) and one longer (2.54 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.01–3.42 Å. In the sixth Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share corners with two YC2I5 pentagonal bipyramids, an edgeedge with one YCI5 octahedra, and edges with two YC2I5 pentagonal bipyramids. The Y–C bond length is 2.23 Å. There are a spread of Y–I bond distances ranging from 2.98–3.37 Å. In the seventh Y3+ site, Y3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four I1- atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) Y–N bond lengths. There are a spread of Y–I bond distances ranging from 3.30–3.38 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ and one C3- atom. N3- is bonded to four Y3+ atoms to form NY4 tetrahedra that share a cornercorner with one IY4 trigonal pyramid, an edgeedge with one NY4 tetrahedra, and an edgeedge with one IY4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the sixth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the twelfth I1- site, I1- is bonded to four Y3+ atoms to form distorted IY4 trigonal pyramids that share a cornercorner with one NY4 tetrahedra and an edgeedge with one NY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al9Si27(N15O)3 by Materials Project

Y2Al9Si27(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.35–2.71 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.20–2.69 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.92 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.91 Å. The Al–O bond length is 1.86 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.87 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.87 Å. The Al–O bond length is 2.02 Å. In the seventh Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.93 Å. In the eighth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.94 Å. In the ninth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.86 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.75 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. The Si–O bond length is 1.71 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. The Si–O bond length is 1.79 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.82 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.76 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.81 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.86 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the eighth N site, N is bonded in a distorted trigonal planar geometry to one Y, one Al, and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighteenth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the nineteenth N site, N is bonded in a 4-coordinate geometry to one Y, one Al, and two Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-sixth N site, N is bonded in a 3-coordinate geometry to one Y, one Al, and two Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-first N site, N is bonded to one Y, two Al, and one Si atom to form corner-sharing NYAl2Si tetrahedra. In the thirty-second N site, N is bonded to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two YY6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.32 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–Y bond lengths are 3.44 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 eighteen MgY3Mg9 cuboctahedra, edges with six equivalent MgY6Mg6 cuboctahedra, edges with twelve YY6Mg6 cuboctahedra, faces with eight MgY3Mg9 cuboctahedra, and faces with twelve YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–Y bond lengths are 3.41 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 six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Y–Y bond lengths are 3.32 Å. In the second Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Y–Mg bond lengths are 3.44 Å. All Y–Y bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co14B by Materials Project

Y2Co14B is beta Uranium-derived structured and 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 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Y–Co bond distances ranging from 2.92–3.19 Å. Both Y–B bond lengths are 3.11 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Y–Co bond distances ranging from 2.94–3.29 Å. The Y–B bond length is 2.82 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two Y and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.58 Å. In the second Co site, Co is bonded to four Y and eight Co atoms to form a mixture of corner and face-sharing CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Y and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.71 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Y, seven Co, and one B atom. The Co–Co bond length is 2.53 Å. The Co–B bond length is 2.02 Å. In the sixth Co site, Co is bonded to three Y and nine Co atoms to form distorted CoY3Co9 cuboctahedra that share corners with fourteen CoY2Co10 cuboctahedra, edges with three CoY3Co9 cuboctahedra, and faces with twelve CoY2Co10 cuboctahedra. The Co–Co bond length is 2.39 Å. B is bonded in a 6-coordinate geometry to three Y and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga2Co15 by Materials Project

Y2Co15Ga2 crystallizes in the orthorhombic Cmcm 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 eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.94–3.25 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to eighteen Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 3.01–3.16 Å. Both Y–Ga bond lengths are 2.83 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to three Y, eight Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoY3GaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.55 Å. The Co–Ga bond length is 2.66 Å. In the second Co site, Co is bonded to three Y, eight Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoY3GaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. The Co–Ga bond length is 2.66 Å. In the third Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Ga atoms to form CoY2Ga2Co8 cuboctahedra that share corners with twenty-two CoY3GaCo8 cuboctahedra, edges with ten CoY2Ga2Co8 cuboctahedra, and faces with eighteen CoY3GaCo8 cuboctahedra. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.53 Å. In the fourth Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Ga atoms to form a mixture of face, edge, and corner-sharing CoY2Ga2Co8 cuboctahedra. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.54 Å. In the fifth Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.50 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.73 Å. In the sixth Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. There are one shorter (2.34 Å) and one longer (2.50 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.73 Å. In the seventh Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. Both Co–Ga bond lengths are 2.73 Å. Ga is bonded in a 4-coordinate geometry to one Y, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY3Fe34 by Materials Project

SmY3Fe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.22 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.20 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.28 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the fourth Fe site, Fe is bonded to one Sm, two Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmY2Fe9 cuboctahedra, edges with eight FeY3Fe9 cuboctahedra, and faces with ten FeSmY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the fifth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY3Fe9 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Sm, one Y, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3NiGe2 by Materials Project

Y3NiGe2 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 in a 6-coordinate geometry to one Ni and five Ge atoms. The Y–Ni bond length is 2.84 Å. There are a spread of Y–Ge bond distances ranging from 2.98–3.19 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Y–Ni bond lengths are 2.81 Å. There are a spread of Y–Ge bond distances ranging from 2.99–3.63 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.95 Å) and two longer (3.02 Å) Y–Ni bond lengths. There are a spread of Y–Ge bond distances ranging from 2.99–3.07 Å. Ni is bonded in a 9-coordinate geometry to six Y and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(NiTe)2 by Materials Project

Y5(NiTe)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 Ni and four equivalent Te atoms. There are two shorter (2.86 Å) and one longer (2.91 Å) Y–Ni bond lengths. There are two shorter (3.34 Å) and two longer (3.37 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.85 Å) and one longer (2.97 Å) Y–Ni bond lengths. There are one shorter (3.15 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a square co-planar geometry to two Ni and two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.17 Å) Y–Ni bond lengths. Both Y–Te bond lengths are 3.17 Å. 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 2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(CoTe)2 by Materials Project

Y5(CoTe)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 Co and four equivalent Te atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Y–Co bond lengths. There are two shorter (3.33 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 Co and three equivalent Te atoms. There are two shorter (2.85 Å) and one longer (2.92 Å) Y–Co bond lengths. There are one shorter (3.15 Å) and two longer (3.20 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a distorted square co-planar geometry to two Co and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.26 Å) Y–Co bond lengths. Both Y–Te bond lengths are 3.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.38 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5B4Rh15 by Materials Project

Y5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.90–2.99 Å. In the second Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.96–2.98 Å. In the third Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.96 Å) and four longer (2.98 Å) Y–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Y and one B atom. The Rh–B bond length is 2.05 Å. In the second Rh site, Rh is bonded to four equivalent Y and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.10 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.12 Å. In the sixth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YErAl6 by Materials Project

ErYAl6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the third Er site, Er is bonded to twelve Al atoms to form distorted ErAl12 cuboctahedra that share corners with three equivalent YAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.13 Å) Er–Al bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Y–Al bond distances ranging from 3.02–3.13 Å. In the second Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are six shorter (3.02 Å) and six longer (3.13 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.13 Å) Y–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Er, one Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Y, and four Al atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Y, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr2Al9 by Materials Project

Er2YAl9 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Er–Al bond lengths. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlY2Er2Al8 cuboctahedra, faces with two ErAl12 cuboctahedra, faces with six YAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the fourth Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlY2Er2Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with nine YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Y–Al bond distances ranging from 2.97–3.06 Å. In the second Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, edges with twelve equivalent AlYEr3Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.06 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with twelve YAl12 cuboctahedra, edges with twelve equivalent AlY2Er2Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.92–3.06 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.92 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to four Er and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Er, two Y, and eight Al atoms to form distorted AlY2Er2Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent ErAl12 cuboctahedra, edges with four YAl12 cuboctahedra, edges with four equivalent AlY2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two YAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. All Al–Al bond lengths are 3.05 Å. In the seventh Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Y atoms to form distorted MgY10Mg2 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with eight equivalent YY7Mg5 cuboctahedra, edges with ten equivalent MgY10Mg2 cuboctahedra, faces with four equivalent MgY10Mg2 cuboctahedra, and faces with sixteen YY7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.49 Å. There are a spread of Mg–Y bond distances ranging from 3.39–3.55 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve equivalent YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.57 Å. In the second Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. Both Y–Y bond lengths are 3.43 Å. In the third Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa3NiGe by Materials Project

YNiGa3Ge crystallizes in the tetragonal I4mm 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 four equivalent Ni, eight Ga, and four equivalent Ge atoms. All Y–Ni bond lengths are 3.37 Å. There are four shorter (3.17 Å) and four longer (3.35 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 3.06 Å. In the second Y site, Y is bonded to eight Ga and four equivalent Ge atoms to form distorted YGa8Ge4 cuboctahedra that share corners with four equivalent YGa8Ge4 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.10 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Y, four equivalent Ga, and one Ge atom. All Ni–Ga bond lengths are 2.35 Å. The Ni–Ge bond length is 2.25 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two equivalent Ni, and two equivalent Ge atoms. Both Ga–Ge bond lengths are 3.14 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. There are one shorter (2.60 Å) and four longer (2.98 Å) Ga–Ga bond lengths. Both Ga–Ge bond lengths are 2.69 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. All Ga–Ga bond lengths are 2.98 Å. Both Ga–Ge bond lengths are 2.97 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Y and eight Ga atoms to form distorted GeY4Ga8 cuboctahedra that share corners with four equivalent GeY4Ga8 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5P12Ru19 by Materials Project

Y5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Y–Ru bond distances ranging from 3.05–3.35 Å. There are four shorter (3.05 Å) and two longer (3.09 Å) Y–P bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.15 Å) Y–Ru bond lengths. All Y–P bond lengths are 2.98 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent P atoms. All Ru–P bond lengths are 2.31 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.84 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.79 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.82 Å. There are two shorter (2.30 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Y, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.81 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Y, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Y and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSiRh2 by Materials Project

YRh2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Rh atoms. The Y–Y bond length is 3.23 Å. There are three shorter (3.01 Å) and six longer (3.12 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to two equivalent Y, twelve equivalent Rh, and six Si atoms. All Y–Rh bond lengths are 3.32 Å. All Y–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. All Rh–Rh bond lengths are 2.78 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) Rh–Si bond lengths. 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 equivalent 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 equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe14B by Materials Project

Y2Fe14B is beta Uranium-derived structured and 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 10-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.64 Å. In the second Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the third 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 2.69–2.74 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twenty FeY2Fe10 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms.

36 MATERIALS SCIENCE↗