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DOE OSTI2020

Materials Data on LuMgIn by Materials Project

MgLuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four In atoms to form a mixture of distorted edge and corner-sharing MgIn4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.94 Å) Mg–In bond lengths. Lu is bonded in a 5-coordinate geometry to five In atoms. There are one shorter (3.18 Å) and four longer (3.20 Å) Lu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Lu atoms. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Lu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuAsPt by Materials Project

LuPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing LuAs6Pt6 cuboctahedra. All Lu–Pt bond lengths are 3.22 Å. All Lu–As bond lengths are 3.00 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of distorted edge and face-sharing LuAs6Pt6 cuboctahedra. All Lu–Pt bond lengths are 3.00 Å. All Lu–As bond lengths are 3.22 Å. Pt2- is bonded in a 9-coordinate geometry to six Lu3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.47 Å. As1- is bonded in a 9-coordinate geometry to six Lu3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuMoBrO4 by Materials Project

LuMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.38 Å. There are a spread of Lu–Br bond distances ranging from 2.85–2.89 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Lu–O bond distances ranging from 2.21–2.36 Å. The Lu–Br bond length is 2.99 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Lu3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuRu3 by Materials Project

LuRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ru atoms to form a mixture of face, edge, and corner-sharing LuRu12 cuboctahedra. There are four shorter (2.80 Å) and eight longer (2.84 Å) Lu–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Lu atoms to form a mixture of distorted edge and corner-sharing RuLu4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Lu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La3Lu by Materials Project

LuLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve La atoms to form LuLa12 cuboctahedra that share corners with four equivalent LuLa12 cuboctahedra, corners with eight equivalent LaLa8Lu4 cuboctahedra, edges with eight equivalent LuLa12 cuboctahedra, edges with sixteen equivalent LaLa8Lu4 cuboctahedra, faces with four equivalent LuLa12 cuboctahedra, and faces with fourteen LaLa8Lu4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.69 Å) Lu–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Lu and eight La atoms to form LaLa8Lu4 cuboctahedra that share corners with twelve equivalent LaLa8Lu4 cuboctahedra, edges with eight equivalent LuLa12 cuboctahedra, edges with sixteen LaLa8Lu4 cuboctahedra, faces with four equivalent LuLa12 cuboctahedra, and faces with fourteen LaLa8Lu4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.69 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Lu and eight equivalent La atoms to form LaLa8Lu4 cuboctahedra that share corners with four equivalent LaLa8Lu4 cuboctahedra, corners with eight equivalent LuLa12 cuboctahedra, edges with twenty-four LaLa8Lu4 cuboctahedra, faces with six equivalent LuLa12 cuboctahedra, and faces with twelve LaLa8Lu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSI by Materials Project

LuSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Lu–S bond lengths. There are two shorter (3.59 Å) and four longer (3.62 Å) Lu–I bond lengths. In the second Lu3+ site, Lu3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Lu–S bond lengths are 2.56 Å. All Lu–I bond lengths are 3.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Lu3+ and six I1- atoms. There are four shorter (3.62 Å) and two longer (3.64 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Lu3+ and six equivalent I1- atoms. All S–I bond lengths are 3.59 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Lu3+ and six S2- atoms to form a mixture of distorted edge and face-sharing ILu6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Lu3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing ILu6S6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Lu4Ga12Pd by Materials Project

Lu4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with twelve equivalent LuGa12 cuboctahedra, edges with twelve equivalent GaLu4Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, faces with six equivalent GaLu4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Lu–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaLu4Ga8 cuboctahedra and faces with eight equivalent LuGa12 cuboctahedra. All Pd–Ga bond lengths are 2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with six equivalent GaLu4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.77 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Lu, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaLu(ReO5)4 by Materials Project

NaLu(ReO5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.65 Å) Na–O bond lengths. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.23 Å) and four longer (2.36 Å) Lu–O bond lengths. Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.74 Å) and one longer (1.81 Å) Re–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Lu atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2MgSe4 by Materials Project

MgLu2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one LuSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four LuSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four LuSe6 octahedra, and edges with three LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–54°. There are a spread of Mg–Se bond distances ranging from 2.67–2.88 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one LuSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four LuSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four LuSe6 octahedra, and edges with three LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Mg–Se bond distances ranging from 2.71–2.81 Å. There are four 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 MgSe6 octahedra, corners with two equivalent LuSe6 octahedra, corners with four LuSe7 pentagonal bipyramids, an edgeedge with one LuSe6 octahedra, edges with four MgSe6 octahedra, and edges with three LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–55°. There are a spread of Lu–Se bond distances ranging from 2.77–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent LuSe6 octahedra, corners with four LuSe7 pentagonal bipyramids, an edgeedge with one LuSe6 octahedra, edges with four MgSe6 octahedra, and edges with three LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Lu–Se bond distances ranging from 2.76–2.86 Å. In the third Lu3+ site, Lu3+ is bonded to seven Se2- atoms to form distorted LuSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four LuSe6 octahedra, edges with three MgSe6 octahedra, edges with three LuSe6 octahedra, and faces with two equivalent LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Lu–Se bond distances ranging from 2.80–3.07 Å. In the fourth Lu3+ site, Lu3+ is bonded to seven Se2- atoms to form distorted LuSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four LuSe6 octahedra, edges with three MgSe6 octahedra, edges with three LuSe6 octahedra, and faces with two equivalent LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Lu–Se bond distances ranging from 2.79–3.08 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Lu3+ atoms to form distorted SeLu3Mg2 trigonal bipyramids that share corners with two equivalent SeLu3Mg2 square pyramids, corners with three equivalent SeLu3Mg tetrahedra, corners with two equivalent SeLu3Mg2 trigonal bipyramids, edges with five SeLu3Mg2 square pyramids, and edges with three SeLu3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Lu3+ atoms to form distorted SeLu3Mg2 trigonal bipyramids that share corners with six SeLu3Mg2 square pyramids, corners with two equivalent SeLu3Mg tetrahedra, corners with two equivalent SeLu3Mg2 trigonal bipyramids, edges with three SeLu3Mg2 square pyramids, an edgeedge with one SeLu3Mg tetrahedra, and edges with three SeLu3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeLu3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Lu3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Lu3+ atoms to form distorted SeLu3Mg2 square pyramids that share a cornercorner with one SeLu3Mg tetrahedra, corners with eight SeLu3Mg2 trigonal bipyramids, edges with four SeLu3Mg2 square pyramids, an edgeedge with one SeLu3Mg tetrahedra, and edges with two SeLu3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Lu3+ atoms to form distorted SeLu3Mg2 square pyramids that share corners with two equivalent SeLu4Mg square pyramids, a cornercorner with one SeLu3Mg tetrahedra, corners with six SeLu3Mg2 trigonal bipyramids, edges with three SeLu3Mg2 square pyramids, an edgeedge with one SeLu3Mg tetrahedra, and edges with three SeLu3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Lu3+ atoms to form distorted SeLu4Mg square pyramids that share corners with two equivalent SeLu3Mg2 square pyramids, corners with two equivalent SeLu3Mg tetrahedra, corners with two equivalent SeLu4Mg trigonal bipyramids, edges with three SeLu3Mg2 square pyramids, an edgeedge with one SeLu3Mg tetrahedra, and edges with five SeLu3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Lu3+ atoms to form distorted SeLu4Mg trigonal bipyramids that share corners with eight SeLu3Mg2 square pyramids, corners with three equivalent SeLu3Mg tetrahedra, edges with two SeLu3Mg2 square pyramids, and edges with four SeLu3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on YLuGa6 by Materials Project

LuYGa6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with six equivalent LuGa12 cuboctahedra, corners with twelve equivalent GaY2Lu2Ga8 cuboctahedra, edges with six equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Lu–Ga bond lengths. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY2Lu2Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu, two equivalent Y, and eight Ga atoms to form distorted GaY2Lu2Ga8 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, corners with fourteen equivalent GaY2Lu2Ga8 cuboctahedra, edges with two equivalent LuGa12 cuboctahedra, edges with four equivalent YGa12 cuboctahedra, edges with four equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with two equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Y, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAg3 by Materials Project

LuAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.97 Å) and six longer (3.43 Å) Lu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Lu and four equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing AgLu4Ag4 tetrahedra. All Ag–Ag bond lengths are 2.97 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Lu and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Ga12Ni by Materials Project

Lu4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with twelve equivalent LuGa12 cuboctahedra, edges with twelve equivalent GaLu4Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, faces with six equivalent GaLu4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Lu–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaLu4Ga8 cuboctahedra and faces with eight equivalent LuGa12 cuboctahedra. All Ni–Ga bond lengths are 2.46 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with six equivalent GaLu4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.79 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Lu, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Lu5Sc5(Si5Ir2)4 by Materials Project

Lu5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.84–3.05 Å. In the second Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.05 Å. In the third Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.05 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Lu–Si bond distances ranging from 3.14–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.12–3.25 Å. In the second Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.11–3.24 Å. In the third Sc3+ site, Sc3+ is bonded to twelve Si+2.80- atoms to form distorted ScSi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight LuSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.80–3.23 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.48 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.48 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.47 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.46 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, four equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.29 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, four equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four Lu3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.31 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four Lu3+, one Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two Lu3+, two equivalent Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Si–Si bond lengths. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2MgS4 by Materials Project

MgLu2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgLu2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent LuS6 octahedra, and corners with six LuS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–S bond distances ranging from 2.44–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with five LuS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent LuS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.68–2.73 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to four S2- atoms to form LuS4 tetrahedra that share a cornercorner with one LuS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four LuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Lu–S bond distances ranging from 2.52–2.56 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four LuS4 tetrahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.70–2.77 Å. In the third Lu3+ site, Lu3+ is bonded to four S2- atoms to form LuS4 tetrahedra that share a cornercorner with one LuS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four LuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Lu–S bond distances ranging from 2.52–2.56 Å. In the fourth Lu3+ site, Lu3+ is bonded to four S2- atoms to form LuS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent LuS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four LuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Lu–S bond distances ranging from 2.53–2.56 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Lu3+ atoms to form a mixture of distorted edge and corner-sharing SLu2Mg2 tetrahedra. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Lu3+ atoms to form distorted SLu2Mg2 tetrahedra that share corners with nine SLu2Mg2 tetrahedra and edges with three SLu3Mg tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Lu3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Lu3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Lu3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Lu3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three Lu3+ atoms to form distorted SLu3Mg tetrahedra that share corners with nine SLu2Mg2 tetrahedra and edges with three SLu3Mg tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Lu3+ atoms to form distorted SLu2Mg2 tetrahedra that share corners with nine SLu2Mg2 tetrahedra and edges with three SLu3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuMgTl by Materials Project

MgLuTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.95 Å) Mg–Tl bond lengths. Lu is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.19 Å) and four longer (3.21 Å) Lu–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Lu atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTc2 by Materials Project

LuTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Tc atoms. There are nine shorter (3.13 Å) and three longer (3.14 Å) Lu–Tc bond lengths. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Lu and six equivalent Tc atoms to form a mixture of edge, corner, and face-sharing TcLu6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.72 Å. In the second Tc site, Tc is bonded to six equivalent Lu and six Tc atoms to form a mixture of edge, corner, and face-sharing TcLu6Tc6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.75 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlAu by Materials Project

LuAuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five Au atoms. There are one shorter (2.96 Å) and four longer (2.98 Å) Lu–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Al atoms. All Au–Al bond lengths are 2.69 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Al atoms. All Au–Al bond lengths are 2.77 Å. Al is bonded in a 4-coordinate geometry to four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuO2 by Materials Project

LuO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.38 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Lu atoms. In the second O site, O is bonded to four equivalent Lu atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra.

36 MATERIALS SCIENCE↗