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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Upwind differencing and LU factorization for chemical non-equilibrium Navier-Stokes equations

By means of either the Roe or the Van Leer flux-splittings for inviscid terms, in conjunction with central differencing for viscous terms in the explicit operator and the Steger-Warming splitting and lower-upper approximate factorization for the implicit operator, the present, robust upwind method for solving the chemical nonequilibrium Navier-Stokes equations yields formulas for finite-volume discretization in general coordinates. Numerical tests in the illustrative cases of a hypersonic blunt body, a ramped duct, divergent nozzle flows, and shock wave/boundary layer interactions, establish the method's efficiency.

Shuen, Jian-Shun↗
NASA NTRS1992

Three-dimensional calculations of supersonic reacting flows using an LU scheme

An implicit finite volume lower-upper time-marching method which efficiently solves the complete Navier-Stokes and specied equations in a fully coupled fashion is the basis of the present 3D numerical program for simulating the supersonic reacting flows of H2 in air. The chemistry model incorporated has nine species and 18 reaction steps. Calculations are presented for flowfields of underexpanded hydrogen jets that are transversely injected into the supersonic airstream within scramjet combustors; the shock structure, separated flow regions around the injector, and combustion-product distributions are clearly represented.

Yu, Sheng-Tao↗
DOE OSTI2026

Production and Improved Separation of Therapeutic Radionuclides Tb-161, Er-165, and Lu-177

This project resulted in the synthesis and utility of new solid-phase extractants using diglycolamide (DGA) extractants grafted onto mesoporous silica. We used DGA ligands that offer multidentate coordination sites for lanthanides and offer pre-arranged binding sites that may facilitate radiolanthanide metal binding. Also, the Hunter graduate student worked at University of Utah on production and separation of 161 Tb with high specific activity resulting in a publication. These are reported in the full text upload.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Lu11Te4 by Materials Project

Lu11Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seventeen inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are three shorter (3.08 Å) and one longer (3.15 Å) Lu–Te bond lengths. In the second Lu site, Lu is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (3.17 Å) and one longer (3.39 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.08 Å) and two longer (3.11 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a distorted single-bond geometry to two equivalent Lu and one Te atom. Both Lu–Lu bond lengths are 3.24 Å. The Lu–Te bond length is 3.15 Å. In the fifth Lu site, Lu is bonded in a distorted single-bond geometry to one Te atom. The Lu–Te bond length is 3.21 Å. In the sixth Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (3.06 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the seventh Lu site, Lu is bonded in a distorted L-shaped geometry to two Te atoms. Both Lu–Te bond lengths are 3.14 Å. In the eighth Lu site, Lu is bonded to four Te atoms to form distorted corner-sharing LuTe4 trigonal pyramids. There are a spread of Lu–Te bond distances ranging from 3.10–3.16 Å. In the ninth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Lu–Te bond lengths. In the tenth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Lu–Te bond distances ranging from 3.09–3.45 Å. In the eleventh Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.10 Å) and one longer (3.11 Å) Lu–Te bond lengths. In the twelfth Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.12 Å) and one longer (3.22 Å) Lu–Te bond lengths. In the thirteenth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.13 Å) Lu–Te bond lengths. In the fourteenth Lu site, Lu is bonded in a body-centered cubic geometry to eight Lu atoms. All Lu–Lu bond lengths are 3.24 Å. In the fifteenth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the sixteenth Lu site, Lu is bonded in a distorted L-shaped geometry to two equivalent Lu and two equivalent Te atoms. Both Lu–Te bond lengths are 3.04 Å. In the seventeenth Lu site, Lu is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Lu–Te bond lengths are 3.13 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded to seven Lu atoms to form a mixture of distorted edge, face, and corner-sharing TeLu7 pentagonal bipyramids. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the fourth Te site, Te is bonded in a 9-coordinate geometry to nine Lu atoms. In the fifth Te site, Te is bonded to seven Lu atoms to form a mixture of distorted edge, face, and corner-sharing TeLu7 pentagonal bipyramids. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu12Co31Sn16 by Materials Project

Lu12Co31Sn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.35 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.23 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 3.00–3.51 Å. There are a spread of Lu–Sn bond distances ranging from 3.10–3.24 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 3.01–3.37 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.24 Å. In the fourth Lu site, Lu is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.09 Å. There are a spread of Lu–Sn bond distances ranging from 3.10–3.25 Å. In the fifth Lu site, Lu is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.52 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.24 Å. In the sixth Lu site, Lu is bonded in a 11-coordinate geometry to seven Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.98–3.52 Å. There are a spread of Lu–Sn bond distances ranging from 3.11–3.25 Å. In the seventh Lu site, Lu is bonded in a 11-coordinate geometry to seven Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.49 Å. There are a spread of Lu–Sn bond distances ranging from 3.11–3.26 Å. In the eighth Lu site, Lu is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.98–3.51 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.25 Å. There are twenty-three inequivalent Co sites. In the first Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with four SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.64 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.72 Å. In the second Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with four SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.63 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.71 Å. In the third Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.54 Å. There are one shorter (2.61 Å) and two longer (2.64 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.53 Å. There are one shorter (2.63 Å) and two longer (2.71 Å) Co–Sn bond lengths. In the fifth Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.63 Å. There are a spread of Co–Sn bond distances ranging from 2.60–2.64 Å. In the sixth Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with two SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.66 Å. In the seventh Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.56 Å. There are one shorter (2.59 Å) and two longer (2.62 Å) Co–Sn bond lengths. In the eighth Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.56 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) Co–Sn bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.78 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.46 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.77 Å. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.50 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.76 Å. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.45 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.78 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to two Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.76 Å. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to two Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.74 Å. In the fifteenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.75 Å. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.72 Å. In the seventeenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are two shorter (2.65 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the eighteenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share a cornercorner with one SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. All Co–Sn bond lengths are 2.65 Å. In the nineteenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are two shorter (2.66 Å) and one longer (2.78 Å) Co–Sn bond lengths. In the twentieth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are one shorter (2.69 Å) and two longer (2.77 Å) Co–Sn bond lengths. In the twenty-first Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are three shorter (2.48 Å) and one longer (2.64 Å) Co–Sn bond lengths. In the twenty-second Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.64 Å. In the twenty-third Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.61 Å. There are twelve inequivalent Sn sites. In the first Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the second Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the third Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with four equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with eight CoCo9Sn3 cuboctahedra, and faces with eight SnLu4Co8 cuboctahedra. In the fourth Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with six CoCo9Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. In the fifth Sn site, Sn is bonded to four Lu and eight Co atoms to form SnLu4Co8 cuboctahedra that share corners with four SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with seven SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to four Lu and seven Co atoms. In the seventh Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with four equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. In the eighth Sn site, Sn is bonded in a 11-coordinate geometry to four Lu and seven Co atoms. In the ninth Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the tenth Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the eleventh Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the twelfth Sn site, Sn is bonded in a 9-coordinate geometry to six Lu and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu20Os5I24 by Materials Project

Lu20Os5I24 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Lu20Os5I24 ribbon oriented in the (1, 1, 1) direction. there are ten inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.05–3.79 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.84 Å) and one longer (2.92 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.06–3.86 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. Both Lu–Os bond lengths are 2.84 Å. There are a spread of Lu–I bond distances ranging from 3.12–3.44 Å. In the fourth Lu site, Lu is bonded to two Os and three I atoms to form distorted corner-sharing LuOs2I3 trigonal bipyramids. There are one shorter (2.84 Å) and one longer (2.93 Å) Lu–Os bond lengths. There are one shorter (3.05 Å) and two longer (3.14 Å) Lu–I bond lengths. In the fifth Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.90 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.06–3.83 Å. In the sixth Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.11–3.70 Å. In the seventh Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. Both Lu–Os bond lengths are 2.81 Å. There are a spread of Lu–I bond distances ranging from 3.11–3.56 Å. In the eighth Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.10–3.64 Å. In the ninth Lu site, Lu is bonded in a 6-coordinate geometry to two equivalent Os and four I atoms. Both Lu–Os bond lengths are 2.80 Å. There are a spread of Lu–I bond distances ranging from 3.10–3.41 Å. In the tenth Lu site, Lu is bonded in a 6-coordinate geometry to two equivalent Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.83 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.11–3.33 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Lu atoms. In the second Os site, Os is bonded in a 8-coordinate geometry to eight Lu atoms. In the third Os site, Os is bonded in a 8-coordinate geometry to eight Lu atoms. There are twelve inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two Lu atoms. In the second I site, I is bonded in a 2-coordinate geometry to two Lu atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the seventh I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the eighth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the ninth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the tenth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the eleventh I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the twelfth I site, I is bonded in a 4-coordinate geometry to three Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Ga19Pd3 by Materials Project

Lu6Pd3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.08 Å. There are a spread of Lu–Ga bond distances ranging from 3.02–3.46 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.07–3.40 Å. In the third Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.06–3.40 Å. In the fourth Lu site, Lu is bonded in a 1-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.01 Å. There are a spread of Lu–Ga bond distances ranging from 3.07–3.44 Å. In the fifth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.08–3.29 Å. In the sixth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.10–3.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.61–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.76 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–2.76 Å. There are nineteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.74 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.80 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are two shorter (2.57 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.73 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are one shorter (2.52 Å) and one longer (2.65 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the thirteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fourteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.62 Å. In the sixteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the seventeenth Ga site, Ga is bonded to four Lu, four Pd, and four Ga atoms to form distorted GaLu4Ga4Pd4 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga4Pd4 cuboctahedra. In the eighteenth Ga site, Ga is bonded to four Lu, two equivalent Pd, and six Ga atoms to form distorted GaLu4Ga6Pd2 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga6Pd2 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å. In the nineteenth Ga site, Ga is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu14(InCo)3 by Materials Project

Lu14Co3In3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to one Lu, two Co, and two In atoms. The Lu–Lu bond length is 3.51 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Lu–Co bond lengths. There are one shorter (3.42 Å) and one longer (3.43 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to ten Lu, two equivalent Co, and two equivalent In atoms. There are a spread of Lu–Lu bond distances ranging from 3.30–3.55 Å. Both Lu–Co bond lengths are 3.33 Å. Both Lu–In bond lengths are 3.28 Å. In the third Lu site, Lu is bonded in a distorted linear geometry to four equivalent Lu and two equivalent In atoms. Both Lu–In bond lengths are 3.17 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to one Co and two In atoms. The Lu–Co bond length is 3.26 Å. There are one shorter (3.06 Å) and one longer (3.26 Å) Lu–In bond lengths. In the fifth Lu site, Lu is bonded in a distorted single-bond geometry to one Co and three In atoms. The Lu–Co bond length is 2.57 Å. There are one shorter (3.24 Å) and two longer (3.49 Å) Lu–In bond lengths. In the sixth Lu site, Lu is bonded in a distorted bent 150 degrees geometry to four equivalent Lu, two equivalent Co, and two equivalent In atoms. Both Lu–Co bond lengths are 2.69 Å. Both Lu–In bond lengths are 3.55 Å. In the seventh Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Lu, three equivalent Co, and three In atoms. There are one shorter (2.62 Å) and two longer (2.77 Å) Lu–Co bond lengths. There are one shorter (3.00 Å) and two longer (3.40 Å) Lu–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Lu and one In atom. The Co–In bond length is 2.97 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Lu atoms. There are two inequivalent In sites. In the first In site, In is bonded to ten Lu and two equivalent Co atoms to form a mixture of distorted face and corner-sharing InLu10Co2 cuboctahedra. In the second In site, In is bonded to eleven Lu and one In atom to form a mixture of face and corner-sharing InLu11In cuboctahedra. The In–In bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2B2N2O13 by Materials Project

Lu2B2N2O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Lu2B2N2O13 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.17–2.40 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.48 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.52 Å. In the fourth Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.15–2.42 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and two B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Lu and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Lu and one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Lu and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one B atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the sixteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the seventeenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the eighteenth O site, O is bonded in a single-bond geometry to one N atom. In the nineteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twenty-second O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Lu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu10Ni28As19 by Materials Project

Lu10Ni28As19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to ten Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 3.01–3.23 Å. There are a spread of Lu–As bond distances ranging from 2.94–3.01 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to nine Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 2.96–3.29 Å. There are a spread of Lu–As bond distances ranging from 2.90–2.99 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are three shorter (3.14 Å) and six longer (3.16 Å) Lu–Ni bond lengths. All Lu–As bond lengths are 2.91 Å. In the fourth Lu site, Lu is bonded in a 8-coordinate geometry to eight Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 2.93–3.16 Å. There are four shorter (2.95 Å) and two longer (2.99 Å) Lu–As bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to four Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu4As4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with ten NiLu3As4 tetrahedra, edges with seven NiLu4As4 tetrahedra, and faces with five NiLu3As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.45 Å. In the third Ni site, Ni is bonded to three Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu3As4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.39 Å) Ni–As bond lengths. In the fourth Ni site, Ni is bonded to four Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu4As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.39 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Lu and three As atoms. There are a spread of Ni–As bond distances ranging from 2.23–2.28 Å. In the sixth Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with nine NiLu4As4 tetrahedra, edges with six NiLu3As4 tetrahedra, and faces with five NiLu4As4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ni–As bond lengths. In the seventh Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with eight NiLu4As4 tetrahedra, edges with seven NiLu3As4 tetrahedra, and faces with four NiLu4As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.43 Å. In the eighth Ni site, Ni is bonded to two Lu and four As atoms to form distorted NiLu2As4 tetrahedra that share corners with eight NiLu4As4 tetrahedra, edges with two NiLu3As4 tetrahedra, and faces with four NiLu3As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.31–2.36 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Lu and three equivalent As atoms. All Ni–As bond lengths are 2.29 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to five As atoms. There are a spread of Ni–As bond distances ranging from 2.40–2.71 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Lu and three equivalent Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to four equivalent Lu and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to four Lu and five Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to four Lu and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu11Cd45 by Materials Project

Lu11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.13–3.39 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.17–3.81 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Lu–Cd bond lengths. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Lu site, Lu is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Lu and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Lu and nine Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLu3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.78–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Lu and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Lu and eight Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLu4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.31 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Lu and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.28 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Lu and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to three equivalent Lu and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Lu and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Lu and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. There are one shorter (3.26 Å) and three longer (3.46 Å) Cd–Lu bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to two Lu, twelve equivalent Ni, and six Ga atoms. All Lu–Ni bond lengths are 3.23 Å. All Lu–Ga bond lengths are 2.96 Å. Ni is bonded to five Lu, four equivalent Ni, and three Ga atoms to form distorted NiLu5Ga3Ni4 cuboctahedra that share corners with two equivalent GaLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5Ga3Ni4 cuboctahedra, edges with eight equivalent NiLu5Ga3Ni4 cuboctahedra, faces with three equivalent GaLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5Ga3Ni4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.59 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ga site, Ga is bonded to six Lu and six equivalent Ni atoms to form GaLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ga3Ni4 cuboctahedra, edges with six equivalent GaLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ga3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗