Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Lu”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LuCd3 by Materials Project

LuCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to twelve Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.17–3.65 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Lu and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.33 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Lu and seven Cd atoms. There are one shorter (3.11 Å) and two longer (3.19 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNi5 by Materials Project

LuNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.78 Å) and twelve longer (3.11 Å) Lu–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Lu and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiLu4Ni8 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Lu and nine Ni atoms to form distorted NiLu3Ni9 cuboctahedra that share corners with twenty-one NiLu4Ni8 cuboctahedra, edges with six equivalent NiLu3Ni9 cuboctahedra, and faces with twenty-three NiLu4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3O2F5 by Materials Project

Lu3O2F5 crystallizes in the orthorhombic Pnma 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 two equivalent O2- and five F1- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) Lu–O bond lengths. There are a spread of Lu–F bond distances ranging from 2.17–2.36 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Lu–O bond lengths. There are a spread of Lu–F bond distances ranging from 2.21–2.49 Å. O2- is bonded to four Lu3+ atoms to form a mixture of distorted corner and edge-sharing OLu4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuH18C3S3(O2F)9 by Materials Project

Lu(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Lu(H2O)9 clusters. In each Lu(H2O)9 cluster, Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.30 Å) and three longer (2.56 Å) Lu–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Lu3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Lu4O9 by Materials Project

Ba3Lu4O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.36 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.37 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.35 Å) Lu–O bond lengths. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form a mixture of distorted face and corner-sharing OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuRu2 by Materials Project

LuRu2 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 Ru atoms. There are a spread of Lu–Ru bond distances ranging from 3.07–3.15 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Lu and six equivalent Ru atoms to form a mixture of corner, edge, and face-sharing RuLu6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.70 Å. In the second Ru site, Ru is bonded to six equivalent Lu and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLu6Ru6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.69 Å) Ru–Ru bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAg4 by Materials Project

LuAg4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Lu is bonded to twelve Ag atoms to form LuAg12 cuboctahedra that share corners with twelve AgLu3Ag9 cuboctahedra, edges with eight equivalent LuAg12 cuboctahedra, edges with sixteen AgLu3Ag9 cuboctahedra, faces with two equivalent LuAg12 cuboctahedra, and faces with sixteen AgLu3Ag9 cuboctahedra. There are eight shorter (3.00 Å) and four longer (3.05 Å) Lu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.97–3.06 Å. In the second Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.06 Å) Ag–Ag bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCu5 by Materials Project

LuCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.89 Å) and four longer (3.02 Å) Lu–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Lu and nine Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuLu3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.89 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Zr3O12 by Materials Project

Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.16–2.62 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 2.19–2.59 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 2.16–2.53 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 2.18–2.59 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.53 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu2Zr2 tetrahedra and edges with three OLu3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLu2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form distorted OLu2Zr2 tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Hf3O12 by Materials Project

Lu4Hf3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.15–2.52 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 2.15–2.64 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 2.17–2.61 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 2.19–2.61 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.11 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.50 Å. In the third Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form distorted OLu2Hf2 tetrahedra that share corners with six OLu3Hf tetrahedra and edges with three OLu2Hf2 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the seventh O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLu3Hf tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Hf4+ atom. In the ninth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the tenth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Hf2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form OLu3Hf tetrahedra that share corners with six OLu2Hf2 tetrahedra and edges with three OLu3Hf tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Al2O9 by Materials Project

Lu4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.22–2.59 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.14–2.32 Å. In the third Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, edges with two equivalent LuO6 octahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Lu–O bond distances ranging from 2.19–2.45 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 2.19–2.72 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LuO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with two equivalent LuO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form distorted corner-sharing OLu3Al tetrahedra. In the sixth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with five OLu3Al tetrahedra and edges with two OLu4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with four OLu3Al tetrahedra and edges with two OLu4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Al2O9 by Materials Project

Lu4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.15–2.32 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 2.18–2.33 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 2.21–2.59 Å. In the fourth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, edges with two equivalent LuO6 octahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Lu–O bond distances ranging from 2.22–2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with two equivalent LuO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–54°. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LuO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu2Al2 tetrahedra and edges with three OLu4 tetrahedra. In the third O2- site, O2- is bonded to two Lu3+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OLu2Al2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form distorted OLu3Al tetrahedra that share corners with six OLu4 tetrahedra and an edgeedge with one OLu2Al2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSiAu by Materials Project

LuAuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. All Lu–Au bond lengths are 2.95 Å. All Lu–Si bond lengths are 3.24 Å. In the second Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. All Lu–Au bond lengths are 3.21 Å. All Lu–Si bond lengths are 2.92 Å. Au1+ is bonded in a 6-coordinate geometry to six Lu3+ and three equivalent Si4- atoms. All Au–Si bond lengths are 2.55 Å. Si4- is bonded in a 3-coordinate geometry to six Lu3+ and three equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGe2 by Materials Project

LuGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.89–3.18 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.80 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ta2O5 by Materials Project

Lu2Ta2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.21 Å) and one longer (2.30 Å) Lu–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ta–O bond lengths are 2.11 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent O atoms. All Ta–O bond lengths are 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Lu and two equivalent Ta atoms to form OLu2Ta2 tetrahedra that share corners with two equivalent OLu2Ta4 octahedra, corners with ten equivalent OLu2Ta2 tetrahedra, and edges with five equivalent OLu2Ta2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second O site, O is bonded to two equivalent Lu and four equivalent Ta atoms to form OLu2Ta4 octahedra that share corners with four equivalent OLu2Ta4 octahedra, corners with eight equivalent OLu2Ta2 tetrahedra, and edges with four equivalent OLu2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAl2Pd5 by Materials Project

LuPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Pd atoms to form a mixture of face and corner-sharing LuPd12 cuboctahedra. There are four shorter (2.91 Å) and eight longer (2.96 Å) Lu–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Lu atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Lu and four equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLuGe by Materials Project

LiLuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.71 Å) Li–Ge bond lengths. Lu is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.92 Å) and four longer (2.97 Å) Lu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Lu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4MnS7 by Materials Project

Lu4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with four LuS6 octahedra, corners with four equivalent MnS6 octahedra, an edgeedge with one MnS6 octahedra, edges with three equivalent LuS6 octahedra, edges with two equivalent LuS7 pentagonal bipyramids, and faces with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–71°. There are a spread of Lu–S bond distances ranging from 2.66–2.99 Å. In the second Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with two equivalent MnS6 octahedra, corners with six LuS6 octahedra, edges with four LuS6 octahedra, edges with two equivalent LuS7 pentagonal bipyramids, and faces with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Lu–S bond distances ranging from 2.65–2.93 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share a cornercorner with one LuS6 octahedra, a cornercorner with one MnS6 octahedra, corners with four LuS7 pentagonal bipyramids, edges with two equivalent LuS6 octahedra, and edges with six LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Lu–S bond distances ranging from 2.61–2.67 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share a cornercorner with one LuS6 octahedra, corners with two equivalent MnS6 octahedra, corners with six LuS7 pentagonal bipyramids, edges with two equivalent LuS6 octahedra, edges with three equivalent MnS6 octahedra, and an edgeedge with one LuS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Lu–S bond distances ranging from 2.62–2.71 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three LuS6 octahedra, corners with six LuS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent LuS6 octahedra, and an edgeedge with one LuS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Mn–S bond distances ranging from 2.53–2.68 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Lu3+ and one Mn2+ atom to form distorted SLu4Mn trigonal bipyramids that share corners with five SLu3Mn tetrahedra, corners with four SLu5 trigonal bipyramids, an edgeedge with one SLu4 tetrahedra, and edges with five SLu4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Lu3+ and two equivalent Mn2+ atoms to form distorted SLu3Mn2 trigonal bipyramids that share corners with five SLu3Mn tetrahedra, corners with four SLu5 trigonal bipyramids, an edgeedge with one SLu3Mn tetrahedra, and edges with five SLu4Mn trigonal bipyramids. In the third S2- site, S2- is bonded to five Lu3+ atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent SLu3Mn tetrahedra, corners with six SLu4Mn trigonal bipyramids, edges with three SLu3Mn tetrahedra, and edges with six SLu3Mn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Lu3+ atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent SLu4 tetrahedra, corners with six SLu4Mn trigonal bipyramids, edges with three SLu3Mn tetrahedra, and edges with six SLu4Mn trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Lu3+ and one Mn2+ atom to form distorted SLu3Mn tetrahedra that share corners with three SLu3Mn tetrahedra, corners with nine SLu4Mn trigonal bipyramids, and edges with four SLu3Mn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Lu3+ atoms to form distorted SLu4 tetrahedra that share corners with three SLu3Mn tetrahedra, corners with nine SLu4Mn trigonal bipyramids, and edges with four SLu4Mn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗