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DOE OSTI2020

Materials Data on LuGaAu by Materials Project

LuAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Lu–Au bond distances ranging from 3.01–3.19 Å. There are a spread of Lu–Ga bond distances ranging from 3.09–3.22 Å. Au is bonded in a 10-coordinate geometry to six equivalent Lu, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.81 Å. There are two shorter (2.58 Å) and one longer (2.86 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Lu, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.54 Å.

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Materials Data on Lu2PdAu by Materials Project

Lu2PdAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Au atoms. All Lu–Pd bond lengths are 3.01 Å. All Lu–Au bond lengths are 3.01 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

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Materials Data on LuPPd by Materials Project

LuPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Lu–Pd bond distances ranging from 3.01–3.23 Å. There are a spread of Lu–P bond distances ranging from 2.79–2.88 Å. Pd is bonded to six equivalent Lu, two equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing PdLu6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.96 Å. There are a spread of Pd–P bond distances ranging from 2.51–2.73 Å. P is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Pd atoms.

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DOE OSTI2020

Materials Data on LaLuMg2 by Materials Project

Mg2LuLa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent La atoms. All Mg–Lu bond lengths are 3.34 Å. All Mg–La bond lengths are 3.34 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent La atoms. All Lu–La bond lengths are 3.85 Å. La is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Lu atoms.

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DOE OSTI2020

Materials Data on LuMnIn by Materials Project

LuMnIn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu is bonded to six equivalent Mn and six equivalent In atoms to form a mixture of distorted face and edge-sharing LuMn6In6 cuboctahedra. All Lu–Mn bond lengths are 3.22 Å. All Lu–In bond lengths are 3.22 Å. Mn is bonded in a 3-coordinate geometry to six equivalent Lu and three equivalent In atoms. All Mn–In bond lengths are 2.74 Å. In is bonded in a 3-coordinate geometry to six equivalent Lu and three equivalent Mn atoms.

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Materials Data on Lu2CuAu by Materials Project

Lu2AuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cu atoms. All Lu–Au bond lengths are 2.99 Å. All Lu–Cu bond lengths are 2.99 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

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Materials Data on Lu15C19 by Materials Project

Lu15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Lu–C bond distances ranging from 2.44–2.61 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Lu–C bond distances ranging from 2.26–2.71 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Lu–C bond distances ranging from 2.26–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–C bond distances ranging from 2.51–2.56 Å. In the fifth Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.47 Å) and four longer (2.53 Å) Lu–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with six CLu6 octahedra and edges with twelve CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C+2.37- site, C+2.37- is bonded to five Lu3+ and one C+2.37- atom to form distorted CLu5C octahedra that share corners with seven CLu5C octahedra and edges with eight CLu6 octahedra. The corner-sharing octahedra tilt angles range from 1–90°. The C–C bond length is 1.34 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Lu3+ and two C+2.37- atoms. The C–C bond length is 1.35 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Lu3+ and one C+2.37- atom to form distorted CLu5C octahedra that share corners with seven CLu5C octahedra and edges with eight CLu6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°. In the fifth C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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Materials Data on Ac3Lu by Materials Project

Ac3Lu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Lu atoms to form AcAc8Lu4 cuboctahedra that share corners with twelve equivalent AcAc8Lu4 cuboctahedra, edges with eight equivalent LuAc12 cuboctahedra, edges with sixteen AcAc8Lu4 cuboctahedra, faces with four equivalent LuAc12 cuboctahedra, and faces with fourteen AcAc8Lu4 cuboctahedra. All Ac–Ac bond lengths are 3.87 Å. All Ac–Lu bond lengths are 3.87 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Lu atoms to form AcAc8Lu4 cuboctahedra that share corners with four equivalent AcAc8Lu4 cuboctahedra, corners with eight equivalent LuAc12 cuboctahedra, edges with twenty-four AcAc8Lu4 cuboctahedra, faces with six equivalent LuAc12 cuboctahedra, and faces with twelve AcAc8Lu4 cuboctahedra. All Ac–Lu bond lengths are 3.87 Å. Lu is bonded to twelve Ac atoms to form LuAc12 cuboctahedra that share corners with four equivalent LuAc12 cuboctahedra, corners with eight equivalent AcAc8Lu4 cuboctahedra, edges with eight equivalent LuAc12 cuboctahedra, edges with sixteen equivalent AcAc8Lu4 cuboctahedra, faces with four equivalent LuAc12 cuboctahedra, and faces with fourteen AcAc8Lu4 cuboctahedra.

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Materials Data on Lu3GaC by Materials Project

Lu3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Lu–Ga bond lengths are 3.34 Å. Both Lu–C bond lengths are 2.36 Å. Ga is bonded to twelve equivalent Lu atoms to form GaLu12 cuboctahedra that share corners with twelve equivalent GaLu12 cuboctahedra, faces with six equivalent GaLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent GaLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Lu2TlIn by Materials Project

Lu2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Lu–Tl bond lengths are 3.23 Å. All Lu–In bond lengths are 3.23 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

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Materials Data on LuGaPd by Materials Project

LuPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Lu–Pd bond distances ranging from 2.84–2.98 Å. There are a spread of Lu–Ga bond distances ranging from 3.05–3.25 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.69 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Lu and four equivalent Pd atoms.

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DOE OSTI2020

Materials Data on Lu2GaRu by Materials Project

Lu2RuGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ga atoms. All Lu–Ru bond lengths are 2.96 Å. All Lu–Ga bond lengths are 2.96 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCuSn by Materials Project

LuCuSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Sn atoms. There are three shorter (2.95 Å) and three longer (3.11 Å) Lu–Cu bond lengths. All Lu–Sn bond lengths are 3.08 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Lu, three equivalent Cu, and one Sn atom. All Cu–Cu bond lengths are 2.63 Å. The Cu–Sn bond length is 3.02 Å. Sn is bonded in a 7-coordinate geometry to three equivalent Lu, one Cu, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Lu3Co4Ge13 by Materials Project

Lu3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Lu–Co bond lengths are 3.09 Å. All Lu–Ge bond lengths are 3.07 Å. Co is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Co–Ge bond lengths are 2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.68–2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PmLuMg2 by Materials Project

Mg2LuPm is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pm atoms. All Mg–Lu bond lengths are 3.29 Å. All Mg–Pm bond lengths are 3.29 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Pm atoms. All Lu–Pm bond lengths are 3.80 Å. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Lu atoms.

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Materials Data on LuSiPt2 by Materials Project

LuPt2Si is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eight equivalent Pt and three equivalent Si atoms. There are a spread of Lu–Pt bond distances ranging from 2.97–3.13 Å. There are a spread of Lu–Si bond distances ranging from 2.93–2.98 Å. Pt is bonded in a 12-coordinate geometry to four equivalent Lu and three equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.48–2.60 Å. Si is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Zn23 by Materials Project

Lu6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Zn atoms. There are eight shorter (3.07 Å) and four longer (3.19 Å) Lu–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Lu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.81 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.65 Å. In the third Zn site, Zn is bonded to four equivalent Lu and eight Zn atoms to form a mixture of face and corner-sharing ZnLu4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.75 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Lu and ten Zn atoms. All Zn–Zn bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLu2Au by Materials Project

LiLu2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. All Li–Lu bond lengths are 3.05 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Lu–Au bond lengths are 3.05 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

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