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At least 775 records · Page 43
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DOE OSTI2020

Materials Data on Lu5(Si5Ir2)2 by Materials Project

Lu5Ir4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to twelve Si+3.20- atoms to form distorted LuSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent LuSi8 hexagonal bipyramids, faces with two equivalent LuSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.86 Å) and four longer (3.26 Å) Lu–Si bond lengths. In the second Lu3+ site, Lu3+ is bonded to eight Si+3.20- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent LuSi12 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 2.85–3.03 Å. In the third Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+3.20- atoms. There are a spread of Lu–Si bond distances ranging from 3.16–3.25 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one LuSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.49 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Lu3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.35 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Lu3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.39 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Lu3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbLuPt2 by Materials Project

LuYbPt2 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 Pt atoms. All Lu–Pt bond lengths are 2.96 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Yb–Pt bond lengths are 2.96 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Yb atoms.

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Materials Data on LuSF by Materials Project

SFLu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent LuS2F6 hexagonal bipyramids and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.70 Å. In the second Lu3+ site, Lu3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form LuS2F6 hexagonal bipyramids that share corners with six equivalent LuS6 octahedra and edges with six equivalent LuS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. Both Lu–S bond lengths are 2.70 Å. All Lu–F bond lengths are 2.29 Å. S2- is bonded to four Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2O3 by Materials Project

Lu2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first 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 2.18–2.51 Å. In the second 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 2.19–2.68 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–O bond distances ranging from 2.14–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OLu6 octahedra, corners with nine OLu4 tetrahedra, corners with two equivalent OLu5 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with three equivalent OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 38°. In the second O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with seven OLu4 tetrahedra, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu6 octahedra, edges with three OLu4 tetrahedra, edges with two equivalent OLu5 trigonal bipyramids, and edges with three equivalent OLu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share a cornercorner with one OLu6 octahedra, corners with four OLu4 tetrahedra, corners with five equivalent OLu5 trigonal bipyramids, corners with three equivalent OLu4 trigonal pyramids, edges with two equivalent OLu6 octahedra, edges with two equivalent OLu4 tetrahedra, and an edgeedge with one OLu5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 tetrahedra that share corners with two equivalent OLu6 octahedra, corners with four OLu4 tetrahedra, corners with two equivalent OLu5 trigonal bipyramids, corners with six equivalent OLu4 trigonal pyramids, an edgeedge with one OLu6 octahedra, an edgeedge with one OLu4 tetrahedra, and edges with two equivalent OLu5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth O2- site, O2- is bonded to six Lu3+ atoms to form OLu6 octahedra that share corners with six OLu4 tetrahedra, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu6 octahedra, edges with six OLu4 tetrahedra, and edges with four equivalent OLu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on HoLuRu2 by Materials Project

LuHoRu2 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 Ru atoms. All Lu–Ru bond lengths are 2.91 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ho–Ru bond lengths are 2.91 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.

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Materials Data on LuAl3 by Materials Project

LuAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Al atoms to form a mixture of face and corner-sharing LuAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.07 Å) Lu–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Lu and six equivalent Al atoms. There are two shorter (2.77 Å) and four longer (2.82 Å) Al–Al bond lengths.

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Materials Data on LuSi by Materials Project

LuSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to seven equivalent Si atoms. There are a spread of Lu–Si bond distances ranging from 2.88–3.07 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Lu and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
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Materials Data on LuGa by Materials Project

LuGa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.98–3.13 Å. Ga is bonded in a 9-coordinate geometry to seven equivalent Lu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuBi by Materials Project

BiLu is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing LuBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Bi bond lengths are 3.12 Å. Bi is bonded to six equivalent Lu atoms to form a mixture of corner and edge-sharing BiLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuS by Materials Project

LuS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–S bond lengths are 2.69 Å. S is bonded to six equivalent Lu atoms to form a mixture of edge and corner-sharing SLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoLuAg2 by Materials Project

LuHoAg2 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 3.10 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ho–Ag bond lengths are 3.10 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmLuHg2 by Materials Project

LuSmHg2 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 3.23 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sm–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Se3 by Materials Project

Lu2Se3 crystallizes in the tetragonal I-42d 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 Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.81–3.24 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.82–3.13 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.83–3.20 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Lu3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLu5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Lu3+ atoms. In the third Se2- site, Se2- is bonded to five Lu3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLu5 square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 crystallizes in the monoclinic C2/c 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 2.14–2.61 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.36 Å. In the third 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 2.15–2.75 Å. Te6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Lu3+ and one Te6+ atom to form OLu3Te tetrahedra that share corners with six OLu3Te tetrahedra and an edgeedge with one OLu4 tetrahedra. In the third O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu3Te tetrahedra and edges with four OLu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Lu3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPt3 by Materials Project

LuPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Pt atoms to form a mixture of face and corner-sharing LuPt12 cuboctahedra. All Lu–Pt bond lengths are 2.88 Å. Pt is bonded in a distorted square co-planar geometry to four equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuC2 by Materials Project

LuC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.38 Å) and eight longer (2.60 Å) Lu–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Lu and one C atom. The C–C bond length is 1.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLuRh2 by Materials Project

CaLuRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ca–Rh bond lengths are 2.93 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.93 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoLuMg2 by Materials Project

Mg2LuHo 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 Ho atoms. All Mg–Lu bond lengths are 3.25 Å. All Mg–Ho bond lengths are 3.25 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Ho is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

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