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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

STS-106 Crew Activities Report/Flight Day 07 Highlights

On this seventh day of the STS-106 Atlantis mission, the flight crew, Commander Commander Terrence W. Wilcutt, Pilot Scott D. Altman, and Mission Specialists Daniel C. Burbank, Edward T. Lu, Richard A. Mastracchio, Yuri Ivanovich Malenchenko, and Boris V. Morukov are seen participating in several outfitting activities. Burbank and Morukov remove and replace a fourth battery in Zarya. Lu and Malenchenko finish installing the third and final battery and other electrical equipment inside the Zvezda Service Module. While Altman and Wilcutt perform a series of jet firings, Altman is shown as he narrates a tour of the Zvezda Service Module. Scenes also include Lu and Malenchenko unpacking the Russian-made Orlan space suits, Burbank and Wilcutt participating in an interview, and a beautiful night shot of the International Space Station (ISS) and Atlantis complex above the Earth.

Source record↗
NASA NTRS2000

STS-106 Crew Activities Report/Flight Day 9 Highlights

On this ninth day of the STS-106 Atlantis mission, the flight crew, Commander Commander Terrence W. Wilcutt, Pilot Scott D. Altman, and Mission Specialists Daniel C. Burbank, Edward T. Lu, Richard A. Mastracchio, Yuri Ivanovich Malenchenko, and Boris V. Morukov are shown transferring supplies and equipment. Equipment includes an exercise treadmill, for use by the first resident crew. Altman, Lu, Burbank and Morukov are seen installing the treadmill in the Zvezda module. Footage also shows Lu and Altman participating in a telecommunication interview. A beautiful night shot of the International Space Station (ISS) and Atlantis complex above the Earth is also shown.

Source record↗
NASA NTRS2005

Parallelization of Lower-Upper Symmetric Gauss-Seidel Method for Chemically Reacting Flow

Development of technologies for exploration of the solar system has revived an interest in computational simulation of chemically reacting flows since planetary probe vehicles exhibit non-equilibrium phenomena during the atmospheric entry of a planet or a moon as well as the reentry to the Earth. Stability in combustion is essential for new propulsion systems. Numerical solution of real-gas flows often increases computational work by an order-of-magnitude compared to perfect gas flow partly because of the increased complexity of equations to solve. Recently, as part of Project Columbia, NASA has integrated a cluster of interconnected SGI Altix systems to provide a ten-fold increase in current supercomputing capacity that includes an SGI Origin system. Both the new and existing machines are based on cache coherent non-uniform memory access architecture. Lower-Upper Symmetric Gauss-Seidel (LU-SGS) relaxation method has been implemented into both perfect and real gas flow codes including Real-Gas Aerodynamic Simulator (RGAS). However, the vectorized RGAS code runs inefficiently on cache-based shared-memory machines such as SGI system. Parallelization of a Gauss-Seidel method is nontrivial due to its sequential nature. The LU-SGS method has been vectorized on an oblique plane in INS3D-LU code that has been one of the base codes for NAS Parallel benchmarks. The oblique plane has been called a hyperplane by computer scientists. It is straightforward to parallelize a Gauss-Seidel method by partitioning the hyperplanes once they are formed. Another way of parallelization is to schedule processors like a pipeline using software. Both hyperplane and pipeline methods have been implemented using openMP directives. The present paper reports the performance of the parallelized RGAS code on SGI Origin and Altix systems.

Yoon, Seokkwan↗
DOE OSTI2020

Materials Data on Lu2SO2 by Materials Project

Lu2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Lu–S bond lengths are 2.82 Å. There are three shorter (2.21 Å) and one longer (2.24 Å) Lu–O bond lengths. S2- is bonded to six equivalent Lu3+ atoms to form distorted SLu6 octahedra that share corners with twelve equivalent OLu4 tetrahedra, edges with six equivalent SLu6 octahedra, and edges with six equivalent OLu4 tetrahedra. O2- is bonded to four equivalent Lu3+ atoms to form OLu4 tetrahedra that share corners with six equivalent SLu6 octahedra, corners with six equivalent OLu4 tetrahedra, edges with three equivalent SLu6 octahedra, and edges with three equivalent OLu4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPPt by Materials Project

LuPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of edge and face-sharing LuP6Pt6 cuboctahedra. All Lu–Pt bond lengths are 3.03 Å. All Lu–P bond lengths are 3.03 Å. Pt2- is bonded in a 9-coordinate geometry to six equivalent Lu3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.37 Å. P1- is bonded in a 9-coordinate geometry to six equivalent Lu3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSbPt by Materials Project

PtLuSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu3+ is bonded to four equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted corner and face-sharing LuSb6Pt4 tetrahedra. All Lu–Pt bond lengths are 2.83 Å. All Lu–Sb bond lengths are 3.27 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Lu3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.83 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Lu3+ and four equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3BC3 by Materials Project

Lu3BC3 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 five C4- atoms to form LuC5 square pyramids that share corners with five equivalent LuC5 square pyramids, edges with four equivalent LuC6 octahedra, and edges with four equivalent LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.29–2.58 Å. In the second Lu3+ site, Lu3+ is bonded to six C4- atoms to form LuC6 octahedra that share corners with four equivalent LuC6 octahedra, edges with four equivalent LuC6 octahedra, and edges with eight equivalent LuC5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Lu–C bond distances ranging from 2.47–2.55 Å. B3+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five Lu3+ and one B3+ atom. In the second C4- site, C4- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2O3 by Materials Project

Lu2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Lu–O bond distances ranging from 2.19–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Lu–O bond lengths are 2.23 Å. O2- is bonded to four Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Lu(BO3)3 by Materials Project

LuBa3(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four 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 2.75–2.94 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 2.69–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.78 Å) and three longer (3.06 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.21 Å) Lu–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Lu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Lu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Lu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Lu3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAu2F9 by Materials Project

LuAu2F9 crystallizes in the orthorhombic Pbcn 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 F1- atoms. There are a spread of Lu–F bond distances ranging from 2.13–2.34 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.12–2.38 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. In the third Au3+ site, Au3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–2.69 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Au3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Au3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4C7 by Materials Project

Lu4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven C+1.71- atoms to form distorted LuC7 octahedra that share corners with two equivalent LuC7 octahedra, a cornercorner with one CLu4C trigonal bipyramid, and edges with five equivalent LuC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–C bond distances ranging from 2.43–2.95 Å. In the second Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Lu–C bond distances ranging from 2.37–2.77 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with two equivalent CLu4C trigonal bipyramids, edges with two equivalent CLu6 octahedra, and edges with four equivalent CLu4C trigonal bipyramids. In the second C+1.71- site, C+1.71- is bonded to four Lu3+ and one C+1.71- atom to form distorted CLu4C trigonal bipyramids that share a cornercorner with one LuC7 octahedra, a cornercorner with one CLu6 octahedra, corners with six equivalent CLu4C trigonal bipyramids, and edges with two equivalent CLu6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. The C–C bond length is 1.32 Å. In the third C+1.71- site, C+1.71- is bonded in a 3-coordinate geometry to four Lu3+ and two C+1.71- atoms. The C–C bond length is 1.33 Å. In the fourth C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to five Lu3+ and one C+1.71- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Cu2O5 by Materials Project

Lu2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 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 octahedra tilt angles range from 18–63°. There are one shorter (2.18 Å) and five 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 octahedra tilt angles range from 18–63°. There are a spread of Lu–O bond distances ranging from 2.18–2.25 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Cu2+ atom to form distorted OLu3Cu tetrahedra that share corners with six OLu3Cu tetrahedra, corners with six OLu2Cu2 trigonal pyramids, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Lu3+ and one Cu2+ atom to form distorted OLu3Cu tetrahedra that share corners with six OLu3Cu tetrahedra, corners with six OLu2Cu2 trigonal pyramids, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two Cu2+ atoms to form distorted OLu2Cu2 trigonal pyramids that share corners with six OLu3Cu tetrahedra, corners with two equivalent OLu2Cu2 trigonal pyramids, an edgeedge with one OLu3Cu tetrahedra, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Lu3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Lu3+ and two Cu2+ atoms to form OLu2Cu2 trigonal pyramids that share corners with six OLu3Cu tetrahedra, corners with two equivalent OLu2Cu2 trigonal pyramids, an edgeedge with one OLu3Cu tetrahedra, and an edgeedge with one OLu2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Co29(Si2B5)2 by Materials Project

Lu3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Lu3Co28(B5Si2)2 framework. In the Lu3Co28(B5Si2)2 framework, there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Lu–Si bond lengths are 3.18 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Lu–Si bond lengths are 3.24 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.03–2.13 Å. The Co–Si bond length is 2.31 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.52 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.32 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.63 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.05–2.10 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Lu3+ and nine Co+1.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2SiO5 by Materials Project

Lu2SiO5 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 SiO4 tetrahedra and edges with two equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.27 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 2.14–2.72 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Lu(PO4)2 by Materials Project

K3Lu(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.23 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent PO4 tetrahedra and faces with two equivalent LuO6 octahedra. There are six shorter (3.16 Å) and six longer (3.36 Å) K–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 six equivalent PO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LuO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–31°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2SiO5 by Materials Project

Lu2SiO5 crystallizes in the monoclinic P2_1/c 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 2.17–2.74 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form LuO7 pentagonal bipyramids that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent LuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.38 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LuO7 pentagonal bipyramids and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are five 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 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Lu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2ZnS4 by Materials Project

Lu2ZnS4 is Spinel-like structured and 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 six S2- atoms to form LuS6 octahedra that share corners with four equivalent LuS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four LuS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Lu–S bond distances ranging from 2.66–2.70 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with eight LuS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent LuS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Lu–S bond distances ranging from 2.67–2.72 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six LuS6 octahedra and edges with three LuS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–S bond distances ranging from 2.30–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Zn2+ atom. In the third S2- site, S2- is bonded to three Lu3+ and one Zn2+ atom to form distorted corner-sharing SLu3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuMnO3 by Materials Project

LuMnO3 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 to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six LuO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.25–2.38 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 MnO5 trigonal bipyramids, edges with six equivalent LuO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.30 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LuO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three LuO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Mn3+ atoms to form distorted OLuMn3 trigonal pyramids that share corners with six equivalent OLu3Mn tetrahedra, corners with six OLuMn3 trigonal pyramids, and edges with three equivalent OLu3Mn tetrahedra. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Mn3+ atoms to form OLuMn3 trigonal pyramids that share corners with six equivalent OLu3Mn tetrahedra, corners with six equivalent OLuMn3 trigonal pyramids, and edges with three equivalent OLu3Mn tetrahedra. In the third O2- site, O2- is bonded to three Lu3+ and one Mn3+ atom to form distorted OLu3Mn tetrahedra that share corners with ten OLu3Mn tetrahedra, corners with four equivalent OLuMn3 trigonal pyramids, edges with three equivalent OLu3Mn tetrahedra, and an edgeedge with one OLuMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Lu3+ and one Mn3+ atom to form OLu3Mn tetrahedra that share corners with ten OLu3Mn tetrahedra, corners with two equivalent OLuMn3 trigonal pyramids, edges with three equivalent OLu3Mn tetrahedra, and edges with two equivalent OLuMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗