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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3LuSe6 by Materials Project

LuLa3Se6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share edges with two equivalent LuSe6 octahedra and edges with four equivalent LaSe7 pentagonal bipyramids. There are two shorter (2.81 Å) and four longer (2.83 Å) Lu–Se bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LaSe7 pentagonal bipyramids and edges with two equivalent LuSe6 octahedra. There are two shorter (2.70 Å) and four longer (2.86 Å) Lu–Se bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.24 Å. In the third La3+ site, La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share a cornercorner with one LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with two equivalent LaSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of La–Se bond distances ranging from 2.96–3.16 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and three La3+ atoms to form distorted SeLa3Lu2 trigonal bipyramids that share corners with eight SeLa3Lu2 trigonal bipyramids, corners with three equivalent SeLa3Lu trigonal pyramids, edges with four equivalent SeLa4Lu square pyramids, and edges with three SeLa3Lu2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa4Lu square pyramids, corners with five SeLa3Lu2 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, an edgeedge with one SeLa4Lu square pyramid, edges with five SeLa3Lu2 trigonal bipyramids, and a faceface with one SeLa3Lu trigonal pyramid. In the third Se2- site, Se2- is bonded to two equivalent Lu3+ and three La3+ atoms to form distorted SeLa3Lu2 trigonal bipyramids that share corners with two equivalent SeLa4Lu square pyramids, corners with nine SeLa3Lu2 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, an edgeedge with one SeLa4Lu square pyramid, edges with four SeLa5 trigonal bipyramids, and edges with two equivalent SeLa3Lu trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth Se2- site, Se2- is bonded to one Lu3+ and three La3+ atoms to form distorted SeLa3Lu trigonal pyramids that share corners with two equivalent SeLa4Lu square pyramids, corners with seven SeLa3Lu2 trigonal bipyramids, corners with three equivalent SeLa3Lu trigonal pyramids, edges with two equivalent SeLa3Lu2 trigonal bipyramids, and a faceface with one SeLa5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to one Lu3+ and four La3+ atoms to form distorted SeLa4Lu square pyramids that share a cornercorner with one SeLa4Lu square pyramid, corners with six SeLa5 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, edges with two equivalent SeLa4Lu square pyramids, and edges with six SeLa3Lu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Lu(SiO3)4 by Materials Project

Na5Lu(SiO3)4 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.90 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.48 Å) and three longer (2.55 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.01 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. In the seventh Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.44 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.24 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one LuO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO6 octahedra, corners with two NaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded to two Na1+, one Lu3+, and one Si4+ atom to form distorted corner-sharing ONa2LuSi tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Lu3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAgS2 by Materials Project

LuAgS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.69 Å) and two longer (2.71 Å) Lu–S bond lengths. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Lu–S bond distances ranging from 2.69–2.71 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ag–S bond distances ranging from 2.68–3.27 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight LuS6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ag–S bond distances ranging from 2.68–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fourth S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLu2O4 by Materials Project

BaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.92 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Lu–O bond distances ranging from 2.23–2.29 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Lu–O bond distances ranging from 2.20–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form distorted edge-sharing OBa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 crystallizes in the orthorhombic P2_12_12_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 seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.56 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent LuO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Lu–O bond distances ranging from 2.22–2.48 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent LuO7 hexagonal pyramids and edges with two equivalent LuO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Lu3+ and one Te6+ atom to form distorted corner-sharing OLu3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3TaO7 by Materials Project

Lu3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–O bond distances ranging from 2.16–2.64 Å. In the second Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.59 Å) Lu–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.95 Å) and four longer (1.99 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLuO2 by Materials Project

NaLuO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LuO6 octahedra, edges with five NaO6 octahedra, and edges with seven LuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LuO6 octahedra, edges with five NaO6 octahedra, and edges with seven LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are four shorter (2.38 Å) and two longer (2.66 Å) Na–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four NaO6 octahedra, edges with five LuO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are four shorter (2.24 Å) and two longer (2.27 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 two equivalent LuO6 octahedra, corners with four NaO6 octahedra, edges with five LuO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to three Na1+ and three Lu3+ atoms to form a mixture of corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Lu–O bond distances ranging from 2.19–2.31 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3TaO7 by Materials Project

Lu3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Lu–O bond distances ranging from 2.15–2.39 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 2.28–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLu3Ta tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Sb2O7 by Materials Project

Lu2Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Lu–O bond distances ranging from 2.22–2.31 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 2.26–2.43 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Sb–O bond distances ranging from 2.18–2.56 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LuO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–67°. There are a spread of Sb–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form distorted OLu2Sb2 tetrahedra that share corners with four equivalent OLu3Sb tetrahedra and edges with four OLu2Sb2 tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OLu3Sb tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Lu3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4(B2O5)3 by Materials Project

Lu4(B2O5)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.32 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are three shorter (2.11 Å) and three longer (2.29 Å) Lu–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlO3 by Materials Project

LuAlO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first 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 2.19–2.60 Å. In the second Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuBO3 by Materials Project

LuBO3 is Calcite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first 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 55°. There are four shorter (2.23 Å) and two longer (2.24 Å) Lu–O bond lengths. In the second 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 55°. There are four shorter (2.23 Å) and two longer (2.24 Å) Lu–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2GeO5 by Materials Project

Lu2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.30 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 2.14–2.68 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Lu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaO3 by Materials Project

LuGaO3 crystallizes in the hexagonal P6_3cm 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 seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.47 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.35 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with two equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and edges with two equivalent OLuGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with four equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and an edgeedge with one OLuGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form distorted OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six equivalent OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3AlO6 by Materials Project

Lu3AlO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five LuO7 pentagonal bipyramids, corners with three equivalent AlO4 tetrahedra, edges with five LuO7 pentagonal bipyramids, an edgeedge with one AlO4 tetrahedra, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.15–2.50 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent LuO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, edges with eight LuO7 pentagonal bipyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.21–2.40 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with seven LuO7 pentagonal bipyramids and edges with three LuO7 pentagonal bipyramids. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. 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 distorted single-bond geometry to four equivalent Lu3+ and one Al3+ atom. In the fourth 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 Lu2GeO5 by Materials Project

Lu2GeO5 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 to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, corners with three equivalent GeO5 trigonal bipyramids, edges with five LuO7 hexagonal pyramids, and edges with two equivalent GeO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, a cornercorner with one GeO5 trigonal bipyramid, edges with seven LuO7 hexagonal pyramids, and edges with two equivalent GeO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.27–2.32 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with four LuO7 hexagonal pyramids, corners with two equivalent GeO5 trigonal bipyramids, and edges with four LuO7 hexagonal pyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.92 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with fourteen OLu4 tetrahedra and edges with four OLu3Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two Lu3+ and two equivalent Ge4+ atoms to form distorted OLu2Ge2 tetrahedra that share corners with six OLu4 tetrahedra and edges with five OLu3Ge tetrahedra. In the fourth O2- site, O2- is bonded to three Lu3+ and one Ge4+ atom to form OLu3Ge tetrahedra that share corners with nine OLu4 tetrahedra and edges with four OLu3Ge tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLu3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TiO5 by Materials Project

Lu2TiO5 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 to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.33 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.28–2.32 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four LuO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four LuO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Lu3+ and two equivalent Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with six OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with four OLu3Ti tetrahedra.

36 MATERIALS SCIENCE↗