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DOE OSTI2020

Materials Data on GdLuCu2 by Materials Project

LuGdCu2 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 eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.98 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Gd–Cu bond lengths are 2.98 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Gd atoms.

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Materials Data on PmLuAl2 by Materials Project

LuPmAl2 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 eight equivalent Al atoms. All Lu–Al bond lengths are 3.12 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.12 Å. Al is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pm atoms.

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Materials Data on Nd3Lu by Materials Project

LuNd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Nd atoms to form LuNd12 cuboctahedra that share corners with twelve equivalent LuNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Lu4 cuboctahedra, faces with six equivalent LuNd12 cuboctahedra, and faces with twelve equivalent NdNd8Lu4 cuboctahedra. All Lu–Nd bond lengths are 3.62 Å. Nd is bonded to four equivalent Lu and eight equivalent Nd atoms to form NdNd8Lu4 cuboctahedra that share corners with twelve equivalent NdNd8Lu4 cuboctahedra, edges with eight equivalent LuNd12 cuboctahedra, edges with sixteen equivalent NdNd8Lu4 cuboctahedra, faces with four equivalent LuNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Lu4 cuboctahedra. All Nd–Nd bond lengths are 3.62 Å.

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DOE OSTI2020

Materials Data on CsLu(TaBr3)6 by Materials Project

CsLu(TaBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.07 Å) and six longer (4.14 Å) Cs–Br bond lengths. Lu is bonded in an octahedral geometry to six equivalent Br atoms. All Lu–Br bond lengths are 2.81 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–3.02 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs, one Lu, and one Ta atom. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

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DOE OSTI2020

Materials Data on Lu3Mg2(SiO4)3 by Materials Project

Mg2Lu3(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Mg–O bond lengths are 2.08 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.34 Å) and four longer (2.44 Å) Lu–O bond lengths. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Si–O bond lengths are 1.66 Å. O is bonded to one Mg, two equivalent Lu, and one Si atom to form a mixture of distorted corner and edge-sharing OLu2MgSi trigonal pyramids.

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Materials Data on LuHfRh2 by Materials Project

LuHfRh2 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 eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.87 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Hf–Rh bond lengths are 2.87 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Hf atoms.

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DOE OSTI2020

Materials Data on Lu3Tl2Cu5Se8 by Materials Project

Lu3Cu5Tl2Se8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share a cornercorner with one LuSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four LuSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Lu–Se bond distances ranging from 2.80–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share a cornercorner with one LuSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four LuSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Lu–Se bond distances ranging from 2.76–2.87 Å. In the third Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Lu–Se bond distances ranging from 2.77–2.90 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and edges with four LuSe6 octahedra. There are three shorter (2.47 Å) and one longer (2.61 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and edges with four LuSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Se2- atoms. The Cu–Tl bond length is 3.28 Å. There are a spread of Cu–Se bond distances ranging from 2.42–2.81 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LuSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three LuSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are two shorter (2.47 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LuSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three LuSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Cu–Se bond distances ranging from 2.46–2.52 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to one Cu1+ and eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.28–3.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–3.43 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Lu3+, three Cu1+, and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Lu3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Lu3+, three Cu1+, and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Lu3+, two Cu1+, and three Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to two Lu3+, three Cu1+, and two equivalent Tl1+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Lu3+, three Cu1+, and two equivalent Tl1+ atoms. In the seventh Se2- site, Se2- is bonded to three Lu3+, two equivalent Cu1+, and one Tl1+ atom to form distorted edge-sharing SeLu3TlCu2 octahedra. In the eighth Se2- site, Se2- is bonded to three Lu3+, two equivalent Cu1+, and one Tl1+ atom to form distorted edge-sharing SeLu3TlCu2 octahedra.

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Materials Data on LuNpRu2 by Materials Project

NpLuRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Np–Ru bond lengths are 2.89 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Lu–Ru bond lengths are 2.89 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Np and four equivalent Lu atoms.

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Materials Data on DyLuAg2 by Materials Project

LuDyAg2 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 eight equivalent Ag atoms. All Lu–Ag bond lengths are 3.13 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Dy–Ag bond lengths are 3.13 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.

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Materials Data on Sr3Lu2O12 by Materials Project

Sr3Lu2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr is bonded to eight equivalent O atoms to form distorted edge-sharing SrO8 hexagonal bipyramids. There are four shorter (2.66 Å) and four longer (2.69 Å) Sr–O bond lengths. Lu is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Lu–O bond lengths are 2.17 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent Sr and one Lu atom.

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Materials Data on LuAlCu2 by Materials Project

LuCu2Al 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 eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.73 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Al atoms. All Cu–Al bond lengths are 2.73 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.

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Materials Data on LaLuIn2 by Materials Project

LuLaIn2 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 eight equivalent In atoms. All Lu–In bond lengths are 3.32 Å. La is bonded in a body-centered cubic geometry to eight equivalent In atoms. All La–In bond lengths are 3.32 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent La atoms.

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Materials Data on LuB12 by Materials Project

LuB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Lu–B bond lengths are 2.77 Å. B is bonded in a 7-coordinate geometry to two equivalent Lu and five equivalent B atoms. There is one shorter (1.71 Å) and four longer (1.78 Å) B–B bond length.

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Materials Data on ErLuHg2 by Materials Project

LuErHg2 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 eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.18 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.

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Materials Data on Ac3Lu by Materials Project

Ac3Lu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Lu atoms to form AcAc8Lu4 cuboctahedra that share corners with four equivalent LuAc12 cuboctahedra, corners with fourteen equivalent AcAc8Lu4 cuboctahedra, edges with six equivalent LuAc12 cuboctahedra, edges with twelve equivalent AcAc8Lu4 cuboctahedra, faces with four equivalent LuAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Lu4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.83–3.99 Å. There are two shorter (3.85 Å) and two longer (3.91 Å) Ac–Lu bond lengths. Lu is bonded to twelve equivalent Ac atoms to form LuAc12 cuboctahedra that share corners with six equivalent LuAc12 cuboctahedra, corners with twelve equivalent AcAc8Lu4 cuboctahedra, edges with eighteen equivalent AcAc8Lu4 cuboctahedra, faces with eight equivalent LuAc12 cuboctahedra, and faces with twelve equivalent AcAc8Lu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuMn3 by Materials Project

LuMn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Mn atoms to form LuMn12 cuboctahedra that share corners with twelve equivalent LuMn12 cuboctahedra, edges with twenty-four equivalent MnLu4Mn8 cuboctahedra, faces with six equivalent LuMn12 cuboctahedra, and faces with twelve equivalent MnLu4Mn8 cuboctahedra. All Lu–Mn bond lengths are 2.86 Å. Mn is bonded to four equivalent Lu and eight equivalent Mn atoms to form MnLu4Mn8 cuboctahedra that share corners with twelve equivalent MnLu4Mn8 cuboctahedra, edges with eight equivalent LuMn12 cuboctahedra, edges with sixteen equivalent MnLu4Mn8 cuboctahedra, faces with four equivalent LuMn12 cuboctahedra, and faces with fourteen equivalent MnLu4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3ScV4O12 by Materials Project

Lu3ScV4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.71 Å. In the second Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.74 Å. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.73 Å. Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fifth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two equivalent V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two equivalent V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Li3Lu by Materials Project

Li3Lu crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Lu atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Li–Li bond lengths. All Li–Lu bond lengths are 3.21 Å. Lu is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing LuLi12 cuboctahedra.

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