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DOE OSTI2020

Materials Data on LuIn2Pd by Materials Project

LuPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Lu–Pd bond distances ranging from 3.05–3.65 Å. There are a spread of Lu–In bond distances ranging from 3.11–3.44 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Lu–Pd bond distances ranging from 3.02–3.25 Å. There are a spread of Lu–In bond distances ranging from 3.16–3.53 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Lu–Pd bond lengths are 3.21 Å. There are four shorter (3.26 Å) and four longer (3.32 Å) Lu–In bond lengths. In the fourth Lu site, Lu is bonded in a distorted square co-planar geometry to four equivalent Pd and eight In atoms. All Lu–Pd bond lengths are 2.92 Å. There are four shorter (3.32 Å) and four longer (3.35 Å) Lu–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Lu and six In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.89 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Lu and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.84 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Lu and five In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.85 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Lu, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.15 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Lu and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Lu, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Lu and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga10Ni by Materials Project

Lu3NiGa10 crystallizes in the monoclinic Cm 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 fourteen Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.99–3.57 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Lu–Ni bond lengths are 3.17 Å. There are a spread of Lu–Ga bond distances ranging from 3.03–3.41 Å. In the third Lu site, Lu is bonded in a 11-coordinate geometry to two equivalent Ni and eleven Ga atoms. Both Lu–Ni bond lengths are 3.10 Å. There are a spread of Lu–Ga bond distances ranging from 2.98–3.52 Å. Ni is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.35–2.41 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to three Lu, one Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to four Lu, two equivalent Ni, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.02 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.93 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.99 Å. In the fifth Ga site, Ga is bonded to four Lu and eight Ga atoms to form distorted face-sharing GaLu4Ga8 cuboctahedra. There are two shorter (2.93 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ni, and seven Ga atoms. The Ga–Ga bond length is 2.59 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two Lu and eight Ga atoms. There are one shorter (2.56 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.45 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ni, and four Ga atoms. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGePd by Materials Project

LuPdGe 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 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.11 Å) Lu–Pd bond lengths. There are four shorter (3.04 Å) and two longer (3.21 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Lu–Pd bond distances ranging from 2.92–3.19 Å. There are a spread of Lu–Ge bond distances ranging from 3.01–3.29 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.19 Å) and four longer (3.23 Å) Lu–Pd bond lengths. There are two shorter (2.96 Å) and four longer (2.99 Å) Lu–Ge bond lengths. In the fourth Lu site, Lu is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Lu–Pd bond distances ranging from 3.03–3.10 Å. There are a spread of Lu–Ge bond distances ranging from 3.06–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.73 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.55–2.89 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Lu, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.00 Å. There are two shorter (2.54 Å) and one longer (2.56 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three Pd, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Lu and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Lu and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Ga21Ni10 by Materials Project

Lu4Ni10Ga21 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 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.83–3.40 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.01 Å) and two longer (3.12 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.17 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.75 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.58 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.54 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.79 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.58 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Lu, three Ni, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.87 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.03 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Lu, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Lu, three Ni, and two Ga atoms. There are one shorter (2.67 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Lu, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Lu, four Ni, and five Ga atoms. There are two shorter (2.75 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Lu, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.90 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Lu, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded to four equivalent Ni and eight Ga atoms to form distorted face-sharing GaGa8Ni4 cuboctahedra. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Lu, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7Te by Materials Project

Lu7Te crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted single-bond geometry to four equivalent Lu and one Te atom. There are two shorter (3.35 Å) and two longer (3.41 Å) Lu–Lu bond lengths. The Lu–Te bond length is 3.23 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Lu and two equivalent Te atoms. There are one shorter (3.43 Å) and two longer (3.47 Å) Lu–Lu bond lengths. Both Lu–Te bond lengths are 3.11 Å. In the third Lu site, Lu is bonded to twelve Lu atoms to form a mixture of distorted corner, edge, and face-sharing LuLu12 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.27–3.74 Å. In the fourth Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Te atoms. There are two shorter (3.20 Å) and one longer (3.54 Å) Lu–Te bond lengths. Te is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiSn2 by Materials Project

LuNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.06 Å) and two longer (3.18 Å) Lu–Ni bond lengths. There are a spread of Lu–Sn bond distances ranging from 3.11–3.58 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.01 Å) and one longer (3.48 Å) Lu–Ni bond lengths. There are a spread of Lu–Sn bond distances ranging from 3.10–3.49 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Lu–Ni bond distances ranging from 3.28–3.47 Å. There are a spread of Lu–Sn bond distances ranging from 3.08–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.82 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.73 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Lu, three Ni, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Lu and one Ni atom. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Lu, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Lu and three Ni atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Lu and two Ni atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to four Lu and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4MgNi by Materials Project

Lu4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Lu atoms to form a mixture of face and corner-sharing MgLu9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Lu bond distances ranging from 3.21–3.44 Å. There are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Lu, and three equivalent Ni atoms. All Lu–Lu bond lengths are 3.42 Å. All Lu–Ni bond lengths are 2.72 Å. In the second Lu site, Lu is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Lu, and two equivalent Ni atoms. All Lu–Lu bond lengths are 3.53 Å. Both Lu–Ni bond lengths are 2.74 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Mg, ten Lu, and two equivalent Ni atoms. All Lu–Lu bond lengths are 3.50 Å. Both Lu–Ni bond lengths are 3.41 Å. Ni is bonded in a 6-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
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↗