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DOE OSTI2020

Materials Data on Lu3Ge3Ir2 by Materials Project

Lu3Ir2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Lu–Ir bond distances ranging from 2.93–3.24 Å. There are a spread of Lu–Ge bond distances ranging from 2.99–3.20 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four equivalent Ir and five Ge atoms. All Lu–Ir bond lengths are 3.04 Å. There are a spread of Lu–Ge bond distances ranging from 3.00–3.04 Å. Ir is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Lu7CCl18 by Materials Project

Cs2Lu7CCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with nine LuCl6 octahedra, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent LuCCl5 octahedra, and faces with three equivalent LuCCl5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.87 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to one C and five Cl atoms to form LuCCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with two LuCl6 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent LuCCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Lu–C bond length is 2.49 Å. There are a spread of Lu–Cl bond distances ranging from 2.59–2.73 Å. In the second Lu site, Lu is bonded to six equivalent Cl atoms to form LuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent LuCCl5 octahedra. The corner-sharing octahedral tilt angles are 45°. All Lu–Cl bond lengths are 2.62 Å. C is bonded in an octahedral geometry to six equivalent Lu atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to two equivalent Cs and two equivalent Lu atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Lu atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Lu6O13 by Materials Project

Ba4Lu6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.17 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.19 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. There are twelve inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Lu–O bond distances ranging from 2.08–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the third Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Lu–O bond distances ranging from 2.09–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Lu–O bond distances ranging from 2.09–2.29 Å. In the fifth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.40 Å. In the sixth Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.34 Å. In the seventh Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.36 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the ninth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Lu–O bond distances ranging from 2.09–2.29 Å. In the tenth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Lu–O bond distances ranging from 2.09–2.30 Å. In the eleventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.43 Å. In the twelfth Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.34 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the second O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-second O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Si by Materials Project

Lu3Si is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Si atoms to form distorted LuLu8Si4 cuboctahedra that share corners with twelve equivalent LuLu8Si4 cuboctahedra, edges with eight equivalent LuLu8Si4 cuboctahedra, edges with eight equivalent SiLu12 cuboctahedra, faces with four equivalent SiLu12 cuboctahedra, and faces with ten equivalent LuLu8Si4 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.31 Å) Lu–Lu bond lengths. All Lu–Si bond lengths are 3.31 Å. In the second Lu site, Lu is bonded in a square co-planar geometry to eight equivalent Lu and four equivalent Si atoms. All Lu–Si bond lengths are 3.10 Å. Si is bonded to twelve Lu atoms to form SiLu12 cuboctahedra that share corners with four equivalent SiLu12 cuboctahedra, edges with eight equivalent SiLu12 cuboctahedra, edges with sixteen equivalent LuLu8Si4 cuboctahedra, faces with four equivalent SiLu12 cuboctahedra, and faces with eight equivalent LuLu8Si4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Sn by Materials Project

Lu3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Sn atoms to form distorted LuLu8Sn4 cuboctahedra that share corners with twelve equivalent LuLu8Sn4 cuboctahedra, edges with eight equivalent LuLu8Sn4 cuboctahedra, edges with eight equivalent SnLu12 cuboctahedra, faces with four equivalent SnLu12 cuboctahedra, and faces with ten equivalent LuLu8Sn4 cuboctahedra. There are four shorter (3.23 Å) and four longer (3.43 Å) Lu–Lu bond lengths. All Lu–Sn bond lengths are 3.43 Å. In the second Lu site, Lu is bonded in a square co-planar geometry to eight equivalent Lu and four equivalent Sn atoms. All Lu–Sn bond lengths are 3.23 Å. Sn is bonded to twelve Lu atoms to form SnLu12 cuboctahedra that share corners with four equivalent SnLu12 cuboctahedra, edges with eight equivalent SnLu12 cuboctahedra, edges with sixteen equivalent LuLu8Sn4 cuboctahedra, faces with four equivalent SnLu12 cuboctahedra, and faces with eight equivalent LuLu8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2CoGe2 by Materials Project

Lu2CoGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Co and six Ge atoms. Both Lu–Co bond lengths are 3.10 Å. There are a spread of Lu–Ge bond distances ranging from 2.85–3.02 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.03 Å. There are a spread of Lu–Ge bond distances ranging from 2.87–3.17 Å. Co is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu, one Co, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ge3Ru2 by Materials Project

Lu3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to four equivalent Ru and six Ge atoms. There are one shorter (3.07 Å) and three longer (3.11 Å) Lu–Ru bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.96–3.10 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. All Lu–Ru bond lengths are 3.19 Å. There are a spread of Lu–Ge bond distances ranging from 2.89–3.25 Å. Ru is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.44–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Lu, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga8Rh3 by Materials Project

Lu3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form distorted face-sharing LuGa12 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.23 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Lu–Rh bond lengths. There are four shorter (3.03 Å) and four longer (3.15 Å) Lu–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.60 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Lu and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga8Ir3 by Materials Project

Lu3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form distorted face-sharing LuGa12 cuboctahedra. There are eight shorter (3.14 Å) and four longer (3.26 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.93 Å) and two longer (2.95 Å) Lu–Ir bond lengths. There are four shorter (3.01 Å) and four longer (3.15 Å) Lu–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.61 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Lu and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.59 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Ir, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga9Pd2 by Materials Project

Lu3Pd2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share edges with two equivalent GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.17 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Lu–Pd bond lengths are 3.02 Å. There are a spread of Lu–Ga bond distances ranging from 3.06–3.35 Å. Pd is bonded in a 10-coordinate geometry to two equivalent Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.61–2.75 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.50 Å. In the third Ga site, Ga is bonded to four equivalent Lu, four equivalent Pd, and four equivalent Ga atoms to form distorted GaLu4Ga4Pd4 cuboctahedra that share edges with two equivalent LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3AlNi8 by Materials Project

Lu3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.81–3.00 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.87 Å) and twelve longer (3.17 Å) Lu–Ni bond lengths. All Lu–Al bond lengths are 2.87 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Lu, six Ni, and one Al atom to form distorted NiLu5AlNi6 cuboctahedra that share corners with two equivalent AlLu3Ni9 cuboctahedra, corners with nineteen NiLu5AlNi6 cuboctahedra, edges with eight equivalent NiLu5AlNi6 cuboctahedra, faces with three equivalent AlLu3Ni9 cuboctahedra, and faces with seventeen NiLu5AlNi6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.48 Å) Ni–Ni bond lengths. The Ni–Al bond length is 2.44 Å. In the second Ni site, Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Al atoms to form NiLu3Al3Ni6 cuboctahedra that share corners with three equivalent AlLu3Ni9 cuboctahedra, corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent NiLu3Al3Ni6 cuboctahedra, faces with three equivalent AlLu3Ni9 cuboctahedra, and faces with twenty NiLu5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.87 Å. In the third Ni site, Ni is bonded to six equivalent Lu and six equivalent Ni atoms to form NiLu6Ni6 cuboctahedra that share corners with six equivalent AlLu3Ni9 cuboctahedra, corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent NiLu6Ni6 cuboctahedra, and faces with twenty NiLu5AlNi6 cuboctahedra. Al is bonded to three equivalent Lu and nine Ni atoms to form distorted AlLu3Ni9 cuboctahedra that share corners with twenty-one NiLu5AlNi6 cuboctahedra, edges with six equivalent AlLu3Ni9 cuboctahedra, and faces with twenty-one NiLu5AlNi6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3AlNi8 by Materials Project

Lu3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.81 Å) and three longer (3.03 Å) Lu–Ni bond lengths. All Lu–Al bond lengths are 2.97 Å. In the second Lu site, Lu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.88 Å) and twelve longer (3.19 Å) Lu–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Lu, six Ni, and one Al atom to form distorted NiLu5AlNi6 cuboctahedra that share corners with two equivalent AlLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5AlNi6 cuboctahedra, edges with eight equivalent NiLu5AlNi6 cuboctahedra, faces with three equivalent AlLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.54 Å. The Ni–Al bond length is 2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. Al is bonded to six equivalent Lu and six equivalent Ni atoms to form distorted AlLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent AlLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5AlNi6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3(GeRh)2 by Materials Project

Lu3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Lu–Rh bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.93–3.27 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Lu–Rh bond distances ranging from 2.87–3.07 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.31 Å. Rh is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.52–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Lu and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu12In2Fe3 by Materials Project

Lu12Fe3In2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent In atoms. Both Lu–Fe bond lengths are 2.83 Å. Both Lu–In bond lengths are 3.47 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to two Fe and two equivalent In atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Lu–Fe bond lengths. There are one shorter (3.08 Å) and one longer (3.80 Å) Lu–In bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to eight Lu and one Fe atom. The Fe–Fe bond length is 2.16 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In is bonded to twelve Lu atoms to form a mixture of distorted corner and face-sharing InLu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu12Fe2Pb3 by Materials Project

Lu12Fe2Pb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Pb atoms. Both Lu–Fe bond lengths are 2.82 Å. Both Lu–Pb bond lengths are 3.50 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to one Fe and three Pb atoms. The Lu–Fe bond length is 2.88 Å. There are a spread of Lu–Pb bond distances ranging from 3.14–3.73 Å. Fe is bonded in a 9-coordinate geometry to eight Lu and one Fe atom. The Fe–Fe bond length is 2.42 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In the second Pb site, Pb is bonded to twelve Lu atoms to form a mixture of distorted corner and face-sharing PbLu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuMnSn2 by Materials Project

LuMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.04–3.31 Å. In the second Lu site, Lu is bonded to seven Sn atoms to form a mixture of distorted corner and edge-sharing LuSn7 pentagonal bipyramids. There are a spread of Lu–Sn bond distances ranging from 3.02–3.25 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.87 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.76–2.85 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Lu and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Lu and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Lu and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Lu and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Lu, three Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Fe2Si3 by Materials Project

Lu3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to four equivalent Fe and five Si atoms. All Lu–Fe bond lengths are 3.12 Å. There are a spread of Lu–Si bond distances ranging from 2.81–3.18 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Lu–Fe bond distances ranging from 2.95–3.03 Å. There are a spread of Lu–Si bond distances ranging from 2.88–3.25 Å. Fe is bonded in a 10-coordinate geometry to six Lu and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Lu and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Lu, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga5Ni12 by Materials Project

Lu2Ni12Ga5 crystallizes in the hexagonal P6_3/mmc 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 eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.86–3.26 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twelve Ni and eight Ga atoms. There are six shorter (2.93 Å) and six longer (3.12 Å) Lu–Ni bond lengths. There are two shorter (2.96 Å) and six longer (3.18 Å) Lu–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to two Lu, six Ni, and four Ga atoms to form distorted NiLu2Ga4Ni6 cuboctahedra that share corners with four equivalent GaLu2Ga2Ni8 cuboctahedra, corners with twenty NiLu2Ga4Ni6 cuboctahedra, edges with two equivalent GaLu2Ga2Ni8 cuboctahedra, edges with three NiLu3Ga3Ni6 cuboctahedra, faces with four equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with seventeen NiLu2Ga4Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.67 Å. There are two shorter (2.47 Å) and two longer (2.86 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded to three Lu, six Ni, and three Ga atoms to form distorted NiLu3Ga3Ni6 cuboctahedra that share corners with five equivalent GaLu2Ga2Ni8 cuboctahedra, corners with eighteen NiLu3Ga3Ni6 cuboctahedra, edges with three equivalent GaLu2Ga2Ni8 cuboctahedra, edges with seven NiLu3Ga3Ni6 cuboctahedra, faces with two equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with eighteen NiLu2Ga4Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.43 Å. There are two shorter (2.42 Å) and one longer (2.62 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to one Lu, nine Ni, and four Ga atoms. There are one shorter (2.37 Å) and three longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to two equivalent Lu, eight Ni, and two equivalent Ga atoms to form distorted GaLu2Ga2Ni8 cuboctahedra that share corners with four equivalent GaLu2Ga2Ni8 cuboctahedra, corners with eighteen NiLu3Ga3Ni6 cuboctahedra, edges with ten NiLu3Ga3Ni6 cuboctahedra, faces with six equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with twelve NiLu2Ga4Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗