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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.

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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.

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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.

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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↗
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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↗
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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↗
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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↗
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Materials Data on Lu6Ni2Sn by Materials Project

Lu6Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to three Ni and one Sn atom. There are one shorter (2.66 Å) and two longer (2.84 Å) Lu–Ni bond lengths. The Lu–Sn bond length is 3.30 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Ni and two Sn atoms. There are two shorter (2.85 Å) and one longer (3.09 Å) Lu–Ni bond lengths. There are one shorter (3.17 Å) and one longer (3.54 Å) Lu–Sn bond lengths. In the third Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to two Ni and two Sn atoms. There are one shorter (2.69 Å) and one longer (3.10 Å) Lu–Ni bond lengths. There are one shorter (3.04 Å) and one longer (3.28 Å) Lu–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to eight Lu atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. The Ni–Ni bond length is 2.48 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Lu atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5(Ge5Ir2)2 by Materials Project

Lu5Ir4Ge10 crystallizes in the tetragonal P4/mbm 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 four equivalent Ir and twelve Ge atoms. All Lu–Ir bond lengths are 3.22 Å. There are eight shorter (2.94 Å) and four longer (3.35 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded to four equivalent Ir and eight Ge atoms to form face-sharing LuGe8Ir4 cuboctahedra. All Lu–Ir bond lengths are 3.10 Å. There are a spread of Lu–Ge bond distances ranging from 2.92–3.09 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Ir and ten Ge atoms. All Lu–Ir bond lengths are 3.31 Å. There are a spread of Lu–Ge bond distances ranging from 3.26–3.39 Å. Ir is bonded in a 10-coordinate geometry to five Lu and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.43 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Lu, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Lu, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6GaNi2 by Materials Project

Lu6Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two Ni and two Ga atoms. There are one shorter (2.70 Å) and one longer (3.09 Å) Lu–Ni bond lengths. There are one shorter (2.95 Å) and one longer (3.16 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to three Ni and one Ga atom. There are one shorter (2.67 Å) and two longer (2.82 Å) Lu–Ni bond lengths. The Lu–Ga bond length is 3.21 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to three Ni and two Ga atoms. There are two shorter (2.84 Å) and one longer (3.07 Å) Lu–Ni bond lengths. There are one shorter (3.10 Å) and one longer (3.55 Å) Lu–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. The Ni–Ni bond length is 2.74 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. The Ni–Ni bond length is 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Lu atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Lu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Lu6Co2Sn by Materials Project

Lu6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.70 Å) and one longer (3.07 Å) Lu–Co bond lengths. There are one shorter (3.03 Å) and one longer (3.24 Å) Lu–Sn bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.85 Å) and one longer (3.11 Å) Lu–Co bond lengths. There are one shorter (3.14 Å) and one longer (3.55 Å) Lu–Sn bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.67 Å) and two longer (2.80 Å) Lu–Co bond lengths. The Lu–Sn bond length is 3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.23 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Lu atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5(Ge5Rh2)2 by Materials Project

Lu5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm 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 four equivalent Rh and twelve Ge atoms. All Lu–Rh bond lengths are 3.23 Å. There are eight shorter (2.92 Å) and four longer (3.35 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded to four equivalent Rh and eight Ge atoms to form face-sharing LuGe8Rh4 cuboctahedra. All Lu–Rh bond lengths are 3.08 Å. There are a spread of Lu–Ge bond distances ranging from 2.91–3.11 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Rh and ten Ge atoms. All Lu–Rh bond lengths are 3.29 Å. There are a spread of Lu–Ge bond distances ranging from 3.21–3.41 Å. Rh is bonded in a 10-coordinate geometry to five Lu and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.43–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Lu, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Lu, two equivalent Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3(MnGa2)2 by Materials Project

Lu3(MnGa2)2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Lu–Mn bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.15 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. All Lu–Mn bond lengths are 2.93 Å. There are a spread of Lu–Ga bond distances ranging from 2.86–3.13 Å. In the third Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. There are two shorter (2.92 Å) and two longer (2.93 Å) Lu–Mn bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.12 Å. Mn is bonded in a 9-coordinate geometry to six Lu and three Ga atoms. There are one shorter (2.68 Å) and two longer (2.69 Å) Mn–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, two equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three Lu and six Ga atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, two equivalent Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6InCo2 by Materials Project

Lu6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.77 Å) and one longer (3.10 Å) Lu–Co bond lengths. There are one shorter (3.05 Å) and one longer (3.27 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.87 Å) and one longer (3.17 Å) Lu–Co bond lengths. There are one shorter (3.18 Å) and one longer (3.55 Å) Lu–In bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.70 Å) and two longer (2.82 Å) Lu–Co bond lengths. The Lu–In bond length is 3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.42 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.26 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Lu atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2TiO5 by Materials Project

Lu2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.38 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.47 Å. In the third 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 2.14–2.49 Å. In the fourth 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 2.19–2.82 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.42 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.47 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.10–2.32 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Lu–O bond distances ranging from 2.20–2.27 Å. In the ninth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.12–2.40 Å. In the tenth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two TiO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Lu–O bond distances ranging from 2.19–2.51 Å. In the eleventh 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 2.14–2.57 Å. In the twelfth 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 2.16–2.51 Å. In the thirteenth Lu3+ site, Lu3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.09–2.44 Å. In the fourteenth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.13–2.47 Å. In the fifteenth 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 2.16–2.55 Å. In the sixteenth 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 2.14–2.78 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.30 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LuO6 octahedra, corners with two TiO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.08 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form OLu2Ti2 tetrahedra that share corners with three OLu4 tetrahedra and an edgeedge with one OLu2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with seven OLu3Ti tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and edges with three OLu2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti trigonal pyramids that share corners with eight OLu4 tetrahedra and edges with three OLu2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLu2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the tenth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with seven OLu4 tetrahedra and edges with three OLu2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with seven OLu3Ti tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and edges with two OLu2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLu3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLu3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Lu3+ atoms. In the twenty-first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLu3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 tetrahedra that share corners with four OLu4 tetrahedra and edges with three OLu3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with five OLu3Ti tetrahedra, edges with three OLu4 tetrahedra, and an edgeedge with one OLu3Ti trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLu3Ti tetrahedra. In the thirty-third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with four OLu3Ti tetrahedra and an edgeedge with one OLu4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded to four Lu3+ atoms to form corner-sharing OLu4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5B4Rh15 by Materials Project

Lu5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Lu–Rh bond distances ranging from 2.89–2.96 Å. In the second Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Lu–Rh bond distances ranging from 2.93–2.96 Å. In the third Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.93 Å) and four longer (2.96 Å) Lu–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Lu and one B atom. The Rh–B bond length is 2.04 Å. In the second Rh site, Rh is bonded to four equivalent Lu and two B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.07 Å) and one longer (2.17 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.09 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Lu atoms. In the fifth Rh site, Rh is bonded to four Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.10 Å. In the sixth Rh site, Rh is bonded to four Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.09 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight LuRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight LuRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4V5B18 by Materials Project

Lu4V5B18 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.66 Å. In the second Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.71 Å. In the third Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.71 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.66 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the eighth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the ninth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.71 Å. In the tenth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the eleventh Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.71 Å. In the twelfth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.72 Å. In the thirteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.50 Å. In the fourteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form LuB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.51 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form LuB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.46–2.51 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.50 Å. There are twenty inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.30 Å. In the second V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.29 Å. In the third V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.29 Å. In the fourth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.30 Å. In the fifth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.29 Å. In the sixth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.29 Å. In the seventh V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.30 Å. In the eighth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the ninth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the tenth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the eleventh V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the twelfth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the thirteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form VB12 cuboctahedra that share edges with two equivalent LuB12 cuboctahedra, a faceface with one LuB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.41–2.44 Å. In the fourteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form VB12 cuboctahedra that share edges with two equivalent LuB12 cuboctahedra, a faceface with one LuB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are two shorter (2.41 Å) and ten longer (2.43 Å) V–B bond lengths. In the fifteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the sixteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.45 Å. In the seventeenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the eighteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the nineteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.44 Å. In the twentieth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.44 Å. There are seventy-two inequivalent B+1.33- sites. In the first B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the third B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the fourth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the fifth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the sixth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the seventh B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to six Lu3+ and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.80–1.97 Å. In the eighth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.72–1.87 Å. In the ninth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.72–1.88 Å. In the tenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to six Lu3+ and three B+1.33- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the eleventh B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is one shorter (1.72 Å) and one longer (1.88 Å) B–B bond length. In the twelfth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is one shorter (1.71 Å) and one longer (1.88 Å) B–B bond length. In the thirteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the fourteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the fifteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is two shorter (1.78 Å) and one longer (1.84 Å) B–B bond length. In the sixteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the seventeenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the eighteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the nineteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twentieth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-first B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-second B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-third B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.70 Å) and two longer (1.79 Å) B–B bond length. In the twenty-fourth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.79 Å. In the twenty-fifth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga3Ni14 by Materials Project

Lu2Ni14Ga3 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 6-coordinate geometry to eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.84–3.23 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to fourteen Ni and six Ga atoms. There are a spread of Lu–Ni bond distances ranging from 2.87–3.06 Å. All Lu–Ga bond lengths are 3.14 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Lu, seven Ni, and two Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.61 Å. Both Ni–Ga bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Lu, seven Ni, and two equivalent Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.62 Å. Both Ni–Ga bond lengths are 2.41 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to one Lu, ten Ni, and three Ga atoms. There are one shorter (2.38 Å) and six longer (2.79 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. There are one shorter (2.41 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. There are one shorter (2.41 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. Both Ni–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu and ten Ni atoms to form a mixture of distorted face and corner-sharing GaLu2Ni10 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Lu and ten Ni atoms to form a mixture of distorted face and corner-sharing GaLu2Ni10 cuboctahedra.

36 MATERIALS SCIENCE↗