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DOE OSTI2020

Materials Data on Lu5Pt3 by Materials Project

Lu5Pt3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Lu–Pt bond lengths are 2.96 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Lu–Pt bond distances ranging from 2.88–3.24 Å. Pt is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2Al3Fe by Materials Project

Lu2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu, three equivalent Fe, and nine equivalent Al atoms. All Lu–Lu bond lengths are 3.28 Å. All Lu–Fe bond lengths are 3.16 Å. There are three shorter (3.09 Å) and six longer (3.16 Å) Lu–Al bond lengths. Fe is bonded to six equivalent Lu and six equivalent Al atoms to form FeLu6Al6 cuboctahedra that share corners with six equivalent FeLu6Al6 cuboctahedra, corners with twelve equivalent AlLu6Al4Fe2 cuboctahedra, edges with six equivalent FeLu6Al6 cuboctahedra, and faces with eighteen equivalent AlLu6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.66 Å. Al is bonded to six equivalent Lu, two equivalent Fe, and four equivalent Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al6 cuboctahedra, corners with fourteen equivalent AlLu6Al4Fe2 cuboctahedra, edges with six equivalent AlLu6Al4Fe2 cuboctahedra, faces with six equivalent FeLu6Al6 cuboctahedra, and faces with twelve equivalent AlLu6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga8Co by Materials Project

Lu2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with eight equivalent LuGa12 cuboctahedra, edges with twelve GaLu4Ga8 cuboctahedra, faces with five equivalent LuGa12 cuboctahedra, and faces with eight GaLu4Ga8 cuboctahedra. There are four shorter (2.95 Å) and eight longer (2.99 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.99 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Lu bond lengths are 2.95 Å. There are two shorter (2.91 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with twelve GaLu4Ga8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with eight equivalent GaLu4Ga8 cuboctahedra, edges with four equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with nine GaLu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Fe4Si9 by Materials Project

Lu2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Lu–Fe bond lengths are 3.14 Å. There are a spread of Lu–Si bond distances ranging from 2.83–3.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.69 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Lu and seven Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.46 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Lu, four equivalent Fe, and six Si atoms. There are three shorter (2.50 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to one Lu, four equivalent Fe, and six Si atoms. All Si–Si bond lengths are 2.65 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to three equivalent Lu, three equivalent Fe, and four Si atoms. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Lu, three equivalent Fe, and three equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six equivalent Fe and eight Si atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2Ga8Fe by Materials Project

Lu2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with eight equivalent LuGa12 cuboctahedra, edges with twelve GaLu4Ga8 cuboctahedra, faces with five equivalent LuGa12 cuboctahedra, and faces with eight GaLu4Ga8 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 2.95–3.02 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. Both Ga–Lu bond lengths are 2.95 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with twelve GaLu4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with eight equivalent GaLu4Ga8 cuboctahedra, edges with four equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with nine GaLu4Ga8 cuboctahedra.

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Materials Data on LuTiFe11C by Materials Project

LuTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Lu is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Lu–Ti bond length is 3.17 Å. There are a spread of Lu–Fe bond distances ranging from 3.05–3.29 Å. Both Lu–C bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.45 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.47 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Lu, one Ti, and nine Fe atoms to form distorted FeLu2TiFe9 cuboctahedra that share corners with ten equivalent FeLu2TiFe9 cuboctahedra, corners with two equivalent CLu2Fe4 octahedra, edges with four equivalent FeLu2TiFe9 cuboctahedra, faces with six equivalent FeLu2TiFe9 cuboctahedra, and faces with two equivalent CLu2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.62 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.96 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Lu, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. C is bonded to two equivalent Lu and four Fe atoms to form CLu2Fe4 octahedra that share corners with eight equivalent FeLu2TiFe9 cuboctahedra, corners with two equivalent CLu2Fe4 octahedra, and faces with eight equivalent FeLu2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Pt by Materials Project

Lu2Pt is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing LuPt4 tetrahedra. There are a spread of Lu–Pt bond distances ranging from 2.83–2.90 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.79 Å) and two longer (3.01 Å) Lu–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Pt by Materials Project

Lu3Pt is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Lu–Pt bond distances ranging from 2.81–3.29 Å. In the second Lu site, Lu is bonded in a distorted bent 120 degrees geometry to two equivalent Pt atoms. There are one shorter (2.74 Å) and one longer (2.81 Å) Lu–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu4F13 by Materials Project

CsLu4F13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.32 Å. There are eight inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.27 Å. In the second Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.26 Å. In the third Lu3+ site, Lu3+ is bonded to seven F1- atoms to form distorted LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, an edgeedge with one LuF7 pentagonal bipyramid, and an edgeedge with one LuF6 pentagonal pyramid. There are a spread of Lu–F bond distances ranging from 2.14–2.36 Å. In the fourth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, an edgeedge with one LuF7 pentagonal bipyramid, and an edgeedge with one LuF6 pentagonal pyramid. There are a spread of Lu–F bond distances ranging from 2.13–2.28 Å. In the fifth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, and edges with two equivalent LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.11–2.25 Å. In the sixth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, and edges with two equivalent LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.11–2.25 Å. In the seventh Lu3+ site, Lu3+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing LuF6 pentagonal pyramids. There are a spread of Lu–F bond distances ranging from 2.04–2.21 Å. In the eighth Lu3+ site, Lu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LuF6 pentagonal pyramids. There are a spread of Lu–F bond distances ranging from 2.04–2.19 Å. There are twenty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Lu3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Lu3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Lu3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Lu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Lu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Lu3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two Lu3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two equivalent Lu3+ atoms. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Lu3+ atoms. In the twenty-first F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-second F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-third F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms.

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Materials Data on LuAlCu by Materials Project

LuCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu, six equivalent Cu, and six equivalent Al atoms. There are two shorter (3.24 Å) and two longer (3.26 Å) Lu–Lu bond lengths. There are two shorter (3.08 Å) and four longer (3.13 Å) Lu–Cu bond lengths. There are two shorter (3.08 Å) and four longer (3.12 Å) Lu–Al bond lengths. Cu is bonded to six equivalent Lu, two equivalent Cu, and four equivalent Al atoms to form CuLu6Al4Cu2 cuboctahedra that share corners with eight equivalent AlLu6Al2Cu4 cuboctahedra, corners with ten equivalent CuLu6Al4Cu2 cuboctahedra, edges with six equivalent CuLu6Al4Cu2 cuboctahedra, faces with six equivalent CuLu6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlLu6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.66 Å. All Cu–Al bond lengths are 2.65 Å. Al is bonded to six equivalent Lu, four equivalent Cu, and two equivalent Al atoms to form AlLu6Al2Cu4 cuboctahedra that share corners with eight equivalent CuLu6Al4Cu2 cuboctahedra, corners with ten equivalent AlLu6Al2Cu4 cuboctahedra, edges with six equivalent AlLu6Al2Cu4 cuboctahedra, faces with six equivalent AlLu6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuLu6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Sn3 by Materials Project

Lu5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Lu–Sn bond lengths are 3.14 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.02–3.47 Å. Sn is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuIO9 by Materials Project

LuO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Lu and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.32 Å. The O–I bond length is 2.49 Å. In the fifth O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Lu atom. In the seventh O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.87 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.31 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. I is bonded in a 6-coordinate geometry to six O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuAl4Ni by Materials Project

LuNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Lu–Ni bond lengths are 3.04 Å. There are a spread of Lu–Al bond distances ranging from 2.96–3.41 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Lu and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Lu and six Al atoms. There are four shorter (2.84 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Lu, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Lu, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Mn3Ga2Si by Materials Project

Lu3Mn3Ga2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.13 Å) and two longer (3.22 Å) Lu–Mn bond lengths. All Lu–Ga bond lengths are 2.86 Å. The Lu–Si bond length is 2.84 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Lu, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.67 Å. Both Mn–Ga bond lengths are 2.79 Å. Both Mn–Si bond lengths are 2.47 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGa5Co by Materials Project

LuCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.97 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.96 Å. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on LuNiGe3 by Materials Project

LuNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Lu–Ni bond lengths are 3.13 Å. There are a spread of Lu–Ge bond distances ranging from 3.06–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.27–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.87 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
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Materials Data on YLu(BRh)8 by Materials Project

LuY(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.95 Å) and eight longer (3.17 Å) Lu–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.15 Å) Lu–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.15 Å) Y–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are two shorter (2.21 Å) and three longer (2.23 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.26 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTh(BRh)8 by Materials Project

ThLu(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.01 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Th–B bond lengths. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.95 Å) and eight longer (3.17 Å) Lu–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Lu–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Lu, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Lu, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.31 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Lu, five Rh, and one B atom. The B–B bond length is 1.78 Å.

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