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DOE OSTI2020

Materials Data on LuTh by Materials Project

ThLu is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Lu atoms to form ThLu6Th6 cuboctahedra that share corners with twelve ThLu6Th6 cuboctahedra, edges with twelve ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with twelve LuLu6Th6 cuboctahedra. All Th–Th bond lengths are 3.52 Å. All Th–Lu bond lengths are 3.50 Å. In the second Th site, Th is bonded to ten equivalent Th and six Lu atoms to form ThLu6Th10 cuboctahedra that share corners with ten LuLu6Th6 cuboctahedra, corners with twelve ThLu6Th6 cuboctahedra, edges with eight LuLu6Th6 cuboctahedra, edges with sixteen ThLu6Th6 cuboctahedra, faces with sixteen equivalent ThLu6Th10 cuboctahedra, and faces with eighteen LuLu6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.52–7.04 Å. All Th–Lu bond lengths are 3.50 Å. There are three inequivalent Lu sites. In the first Lu site, Lu is bonded to six equivalent Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with twelve LuLu6Th6 cuboctahedra, edges with twelve equivalent ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with twelve equivalent ThLu6Th6 cuboctahedra. All Lu–Lu bond lengths are 3.52 Å. In the second Lu site, Lu is bonded to six Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with five equivalent ThLu6Th10 cuboctahedra, corners with twelve LuLu6Th6 cuboctahedra, edges with ten ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with fifteen ThLu6Th6 cuboctahedra. All Lu–Th bond lengths are 3.50 Å. All Lu–Lu bond lengths are 3.52 Å. In the third Lu site, Lu is bonded to six Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with five equivalent ThLu6Th10 cuboctahedra, corners with twelve LuLu6Th6 cuboctahedra, edges with ten ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with fifteen ThLu6Th6 cuboctahedra. All Lu–Lu bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Lu10O18 by Materials Project

SrCa2Lu10O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are twenty inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Lu–O bond distances ranging from 2.16–2.44 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–O bond distances ranging from 2.15–2.43 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Lu–O bond distances ranging from 2.20–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. In the fifth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. In the sixth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Lu–O bond distances ranging from 2.20–2.31 Å. In the seventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Lu–O bond distances ranging from 2.11–2.45 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–O bond distances ranging from 2.15–2.35 Å. In the ninth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Lu–O bond distances ranging from 2.10–2.46 Å. In the tenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Lu–O bond distances ranging from 2.13–2.36 Å. In the eleventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Lu–O bond distances ranging from 2.15–2.34 Å. In the twelfth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–O bond distances ranging from 2.13–2.36 Å. In the thirteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.58 Å. In the fourteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.29–2.56 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Lu–O bond distances ranging from 2.19–2.29 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.13–2.41 Å. In the seventeenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.14–2.41 Å. In the eighteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Lu–O bond distances ranging from 2.16–2.31 Å. In the nineteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 Å. In the twentieth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–O bond distances ranging from 2.15–2.30 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with four OSrLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, a cornercorner with one OLu4 trigonal pyramid, edges with two equivalent OCa2Lu3 square pyramids, and edges with four OCa2Lu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, and edges with four OCa2Lu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Lu3+ atoms to form OLu5 square pyramids that share corners with four OLu5 trigonal bipyramids, corners with two equivalent OSrLu3 trigonal pyramids, edges with two equivalent OLu5 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the fifth O2- site, O2- is bonded to five Lu3+ atoms to form OLu5 square pyramids that share corners with four OLu5 trigonal bipyramids, corners with two equivalent OSrLu3 trigonal pyramids, edges with two equivalent OLu5 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with four OSrLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with three OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and an edgeedge with one OLu4 trigonal pyramid. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with three OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and an edgeedge with one OLu4 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OSrLu3 trigonal pyramids, edges with three OCa2Lu3 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OSrLu3 trigonal pyramids, edges with three OCa2Lu3 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with two equivalent OLu5 square pyramids, corners with two equivalent OLu5 trigonal bipyramids, edges with three OLu5 square pyramids, edges with three OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with two equivalent OLu5 square pyramids, corners with two equivalent OLu5 trigonal bipyramids, a cornercorner with one OSrLu3 trigonal pyramid, edges with three OCa2Lu3 square pyramids, edges with three OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu5 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu5 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the nineteenth O2- site, O2- is bonded to one Sr2+ and three Lu3+ atoms to form distorted OSrLu3 trigonal pyramids that share corners with two equivalent OLu5 square pyramids, corners with five OCa2Lu3 trigonal bipyramids, corners with five OSrLu3 trigonal pyramids, an edgeedge with one OCa2Lu3 trigonal bipyramid, and an edgeedge with one OSrLu3 trigonal pyramid. In the twentieth O2- site, O2- is bonded to one Sr2+ and three Lu3+ atoms to form distorte

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdLu3 by Materials Project

Lu3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.63 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. Both Lu–Lu bond lengths are 3.47 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.63 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. Nd is bonded to twelve Lu atoms to form NdLu12 cuboctahedra that share corners with six equivalent NdLu12 cuboctahedra, corners with twelve LuNd4Lu8 cuboctahedra, edges with eighteen LuNd4Lu8 cuboctahedra, faces with eight equivalent NdLu12 cuboctahedra, and faces with twelve LuNd4Lu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu8Te by Materials Project

Lu8Te crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to eight Lu and two equivalent Te atoms. There are a spread of Lu–Lu bond distances ranging from 3.29–3.62 Å. Both Lu–Te bond lengths are 3.12 Å. In the second Lu site, Lu is bonded in a 1-coordinate geometry to twelve Lu and one Te atom. There are four shorter (3.36 Å) and two longer (3.69 Å) Lu–Lu bond lengths. The Lu–Te bond length is 3.49 Å. In the third Lu site, Lu is bonded in a 11-coordinate geometry to eleven Lu atoms. Both Lu–Lu bond lengths are 3.69 Å. Te is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7(NiTe)2 by Materials Project

Lu7(NiTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to three equivalent Ni and one Te atom. There are two shorter (2.74 Å) and one longer (3.12 Å) Lu–Ni bond lengths. The Lu–Te bond length is 3.13 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.15 Å) and one longer (3.19 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 5-coordinate geometry to two equivalent Ni and three Te atoms. Both Lu–Ni bond lengths are 2.73 Å. There are one shorter (3.07 Å) and two longer (3.14 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni and two equivalent Te atoms. Both Lu–Ni bond lengths are 2.76 Å. Both Lu–Te bond lengths are 3.11 Å. Ni is bonded in a 7-coordinate geometry to seven Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7(TePd)2 by Materials Project

Lu7(PdTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to three equivalent Pd and one Te atom. There are two shorter (2.81 Å) and one longer (3.15 Å) Lu–Pd bond lengths. The Lu–Te bond length is 3.11 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Te atoms. There are two shorter (3.20 Å) and one longer (3.23 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 5-coordinate geometry to two equivalent Pd and three Te atoms. Both Lu–Pd bond lengths are 2.82 Å. There are one shorter (3.07 Å) and two longer (3.14 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Lu–Pd bond lengths are 2.87 Å. Both Lu–Te bond lengths are 3.12 Å. Pd is bonded in a 7-coordinate geometry to seven Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiGe by Materials Project

LuNiGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to five Ni and six Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.96–3.41 Å. There are two shorter (2.85 Å) and four longer (3.09 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded in a 11-coordinate geometry to six Ni and five Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.81–3.16 Å. There are a spread of Lu–Ge bond distances ranging from 2.94–3.11 Å. In the third Lu site, Lu is bonded in a 2-coordinate geometry to six equivalent Ni and eight Ge atoms. All Lu–Ni bond lengths are 3.06 Å. There are a spread of Lu–Ge bond distances ranging from 2.85–3.28 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to five Lu, two equivalent Ni, and three Ge atoms. Both Ni–Ni bond lengths are 2.37 Å. There are two shorter (2.37 Å) and one longer (2.38 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.54 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Lu and two equivalent Ni atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7(TeRu)2 by Materials Project

Lu7(RuTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Lu–Ru bond lengths are 2.81 Å. Both Lu–Te bond lengths are 3.14 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. All Lu–Te bond lengths are 3.11 Å. In the third Lu site, Lu is bonded in a 5-coordinate geometry to two equivalent Ru and three Te atoms. Both Lu–Ru bond lengths are 2.78 Å. There are one shorter (3.06 Å) and two longer (3.17 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to three equivalent Ru and one Te atom. There are two shorter (2.78 Å) and one longer (3.02 Å) Lu–Ru bond lengths. The Lu–Te bond length is 3.13 Å. Ru is bonded in a 7-coordinate geometry to seven Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7(TeRh)2 by Materials Project

Lu7(RhTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to two equivalent Rh and three Te atoms. Both Lu–Rh bond lengths are 2.79 Å. There are one shorter (3.08 Å) and two longer (3.14 Å) Lu–Te bond lengths. In the second Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Rh and one Te atom. There are two shorter (2.79 Å) and one longer (3.10 Å) Lu–Rh bond lengths. The Lu–Te bond length is 3.13 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Te atoms. Both Lu–Rh bond lengths are 2.82 Å. Both Lu–Te bond lengths are 3.13 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.16 Å) and one longer (3.17 Å) Lu–Te bond lengths. Rh is bonded in a 7-coordinate geometry to seven Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlFe by Materials Project

Lu(Fe0.50Al0.50)2 crystallizes in the orthorhombic Amm2 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 four Lu, seven Fe, and five Al atoms. There are a spread of Lu–Lu bond distances ranging from 3.12–3.23 Å. There are a spread of Lu–Fe bond distances ranging from 3.04–3.13 Å. There are two shorter (3.07 Å) and three longer (3.09 Å) Lu–Al bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Fe, and seven Al atoms. There are a spread of Lu–Fe bond distances ranging from 2.97–3.21 Å. There are a spread of Lu–Al bond distances ranging from 2.99–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Lu, two equivalent Fe, and four Al atoms to form FeLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al2Fe4 cuboctahedra, corners with eight AlLu6Fe6 cuboctahedra, edges with six equivalent FeLu6Al4Fe2 cuboctahedra, faces with eight FeLu6Al4Fe2 cuboctahedra, and faces with twelve AlLu6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Al bond distances ranging from 2.57–2.69 Å. In the second Fe site, Fe is bonded to six Lu, four Fe, and two equivalent Al atoms to form FeLu6Al2Fe4 cuboctahedra that share corners with eight FeLu6Al4Fe2 cuboctahedra, corners with ten AlLu6Al4Fe2 cuboctahedra, edges with two equivalent FeLu6Al2Fe4 cuboctahedra, edges with four equivalent AlLu6Al4Fe2 cuboctahedra, faces with eight AlLu6Fe6 cuboctahedra, and faces with ten FeLu6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.66 Å) Fe–Fe bond lengths. There are one shorter (2.61 Å) and one longer (2.70 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Lu and six Fe atoms to form AlLu6Fe6 cuboctahedra that share corners with four equivalent FeLu6Al4Fe2 cuboctahedra, corners with fourteen AlLu6Fe6 cuboctahedra, edges with six AlLu6Fe6 cuboctahedra, faces with four equivalent AlLu6Al4Fe2 cuboctahedra, and faces with fourteen FeLu6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Lu, two equivalent Fe, and four Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with eight AlLu6Fe6 cuboctahedra, corners with ten FeLu6Al4Fe2 cuboctahedra, edges with two equivalent AlLu6Al4Fe2 cuboctahedra, edges with four equivalent FeLu6Al2Fe4 cuboctahedra, faces with eight FeLu6Al4Fe2 cuboctahedra, and faces with ten AlLu6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.60–2.70 Å. In the third Al site, Al is bonded to six Lu, two equivalent Fe, and four equivalent Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with six AlLu6Fe6 cuboctahedra, corners with twelve FeLu6Al4Fe2 cuboctahedra, edges with six AlLu6Fe6 cuboctahedra, faces with eight equivalent AlLu6Al4Fe2 cuboctahedra, and faces with ten FeLu6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Ni19B6 by Materials Project

Lu5Ni19B6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Lu–Ni bond lengths are 2.84 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are six shorter (2.81 Å) and six longer (2.95 Å) Lu–Ni bond lengths. All Lu–B bond lengths are 2.84 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Lu–Ni bond lengths are 2.85 Å. All Lu–B bond lengths are 2.84 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to four equivalent Lu and four equivalent B atoms. All Ni–B bond lengths are 2.09 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.84 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.03 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLu3 by Materials Project

Lu3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen equivalent LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.45–3.59 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.45–3.59 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. Y is bonded to twelve Lu atoms to form YLu12 cuboctahedra that share corners with six equivalent YLu12 cuboctahedra, corners with twelve LuY4Lu8 cuboctahedra, edges with eighteen LuY4Lu8 cuboctahedra, faces with eight equivalent YLu12 cuboctahedra, and faces with twelve LuY4Lu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrLu3 by Materials Project

Lu3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Pr atoms to form LuPr4Lu8 cuboctahedra that share corners with four equivalent PrLu12 cuboctahedra, corners with fourteen equivalent LuPr4Lu8 cuboctahedra, edges with six equivalent PrLu12 cuboctahedra, edges with twelve LuPr4Lu8 cuboctahedra, faces with four equivalent PrLu12 cuboctahedra, and faces with sixteen LuPr4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.64 Å. There are two shorter (3.51 Å) and two longer (3.58 Å) Lu–Pr bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Pr atoms to form LuPr4Lu8 cuboctahedra that share corners with four equivalent PrLu12 cuboctahedra, corners with fourteen LuPr4Lu8 cuboctahedra, edges with six equivalent PrLu12 cuboctahedra, edges with twelve LuPr4Lu8 cuboctahedra, faces with four equivalent PrLu12 cuboctahedra, and faces with sixteen LuPr4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.64 Å. There are two shorter (3.51 Å) and two longer (3.58 Å) Lu–Pr bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Pr atoms to form LuPr4Lu8 cuboctahedra that share corners with four equivalent PrLu12 cuboctahedra, corners with fourteen LuPr4Lu8 cuboctahedra, edges with six equivalent PrLu12 cuboctahedra, edges with twelve LuPr4Lu8 cuboctahedra, faces with four equivalent PrLu12 cuboctahedra, and faces with sixteen LuPr4Lu8 cuboctahedra. There are two shorter (3.51 Å) and two longer (3.58 Å) Lu–Pr bond lengths. Pr is bonded to twelve Lu atoms to form PrLu12 cuboctahedra that share corners with six equivalent PrLu12 cuboctahedra, corners with twelve LuPr4Lu8 cuboctahedra, edges with eighteen LuPr4Lu8 cuboctahedra, faces with eight equivalent PrLu12 cuboctahedra, and faces with twelve LuPr4Lu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Ni and nine equivalent Ga atoms. All Lu–Ni bond lengths are 2.99 Å. There are six shorter (2.98 Å) and three longer (3.02 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are six shorter (2.89 Å) and six longer (3.01 Å) Lu–Ni bond lengths. In the third Lu site, Lu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.94 Å) and six longer (3.18 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.44 Å. All Ni–Ga bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.47 Å. All Ni–Ga bond lengths are 2.46 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 twelve equivalent NiLu5Ni7 cuboctahedra, edges with six equivalent NiLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded to six equivalent Lu and six equivalent Ga atoms to form NiLu6Ga6 cuboctahedra that share corners with twelve equivalent GaLu5Ga4Ni3 cuboctahedra, edges with six equivalent NiLu6Ga6 cuboctahedra, and faces with eighteen equivalent GaLu5Ga4Ni3 cuboctahedra. All Ni–Ga bond lengths are 2.57 Å. In the fifth Ni site, Ni is bonded to five Lu and seven Ni atoms to form NiLu5Ni7 cuboctahedra that share corners with six equivalent GaLu5Ga4Ni3 cuboctahedra, corners with eleven NiLu6Ni6 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, a faceface with one GaLu5Ga4Ni3 cuboctahedra, and faces with thirteen NiLu6Ni6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Ga is bonded to five Lu, three Ni, and four equivalent Ga atoms to form distorted GaLu5Ga4Ni3 cuboctahedra that share corners with eight NiLu6Ga6 cuboctahedra, corners with nine equivalent GaLu5Ga4Ni3 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, faces with four NiLu6Ga6 cuboctahedra, and faces with ten equivalent GaLu5Ga4Ni3 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4IO13 by Materials Project

Lu4O13I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.12–2.50 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.39 Å. In the third Lu site, Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.12–3.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Lu and one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Lu and one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.81 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Lu and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Lu and one O atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. I is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu11Ge10 by Materials Project

Lu11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing LuGe7 pentagonal bipyramids. There are a spread of Lu–Ge bond distances ranging from 2.82–3.25 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.72–3.36 Å. In the third Lu site, Lu is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 3.16–3.58 Å. In the fourth Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.84–3.02 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Lu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Lu atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Lu atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Lu and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5(TeAu)2 by Materials Project

Lu5(AuTe)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four Au and two equivalent Te atoms to form LuTe2Au4 octahedra that share corners with four equivalent LuTe2Au4 octahedra, corners with twelve equivalent LuTe3Au3 pentagonal pyramids, and faces with eight equivalent LuTe3Au3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (3.04 Å) and two longer (3.05 Å) Lu–Au bond lengths. Both Lu–Te bond lengths are 3.18 Å. In the second Lu site, Lu is bonded to three Au and three Te atoms to form distorted LuTe3Au3 pentagonal pyramids that share corners with three equivalent LuTe2Au4 octahedra, corners with ten equivalent LuTe3Au3 pentagonal pyramids, edges with seven equivalent LuTe3Au3 pentagonal pyramids, faces with two equivalent LuTe2Au4 octahedra, and faces with two equivalent LuTe3Au3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Lu–Au bond distances ranging from 2.92–3.00 Å. There are a spread of Lu–Te bond distances ranging from 3.14–3.23 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. There are a spread of Au–Lu bond distances ranging from 2.92–3.00 Å. In the third Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. The Te–Lu bond length is 3.18 Å. In the third Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. The Te–Lu bond length is 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu8In3Co by Materials Project

Lu8CoIn3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to one Co and four equivalent In atoms. The Lu–Co bond length is 2.82 Å. There are two shorter (3.20 Å) and two longer (3.72 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to one Co and four equivalent In atoms. The Lu–Co bond length is 2.75 Å. There are a spread of Lu–In bond distances ranging from 3.03–3.70 Å. In the third Lu site, Lu is bonded to one Co and three equivalent In atoms to form distorted corner-sharing LuIn3Co tetrahedra. The corner-sharing octahedra tilt angles range from 14–47°. The Lu–Co bond length is 2.64 Å. All Lu–In bond lengths are 3.14 Å. In the fourth Lu site, Lu is bonded to six equivalent In atoms to form distorted LuIn6 octahedra that share corners with six equivalent LuIn3Co tetrahedra and faces with two equivalent LuIn6 octahedra. There are three shorter (3.30 Å) and three longer (3.40 Å) Lu–In bond lengths. Co is bonded in a 7-coordinate geometry to seven Lu atoms. In is bonded in a 11-coordinate geometry to eleven Lu atoms.

36 MATERIALS SCIENCE↗