Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Y”

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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Illuminating the Photophysics of Oxygen Atom Transfer in Rare Earth Metal-Organic Complexes

Industrial separations of rare earth metals are reliant on selectivity based on ionic radii, which are time, energy, and resource consuming.1 The unique and discontinuous manifold of energy states associated with the f-electron configurations of the rare earth ions2 offer an opportunity to overcome some of these limitations by incorporating light into the separation process. Here, we use transient absorption spectroscopy to understand the differences in mechanism of light-initiated oxygen atom transfer (OAT) in yttrium (Y) and dysprosium (Dy) rare earth complexes. These metal-organic complexes are functionalized with hexfluoroacetyl-acetonate (hfac) and 4-methylmorpholine-N-oxide (NMMO). After light absorption in the presence of triphenyl phosphine (TPP), the NMMO in the Y-NMMO complex is replaced by the TPPO OAT reaction product. Because the Dy f-electron manifold is accessible to the ligand excited states, while there are no accessible states associated with f-electrons for Y, there are significant differences in reactivity. Transient absorption spectroscopy (TAS) was used to monitor changes after 340 nm photoexcitation of Dy/Y-NMMO or the product complex Dy/Y-TPPO. TAS is a pump-probe technique where a white light probe pulse is delayed relative to a visible pump pulse, which photoexcites a sample. Differences between the ground and excited states are monitored over time. With TAS, we access time scales from 100 fs-400 us to determine the photophysics of the complexes of interest. Photoexcitation of Y-NMMO (Fig. 1A) creates a broad photoinduced absorption (PIA) that evolves into a sharp positive feature over 4.2 ps centered at 450 nm. A secondary feature centered at 550 nm grows in with a 200 ps time constant and remains through the 5 ns time window of our experiment. Control experiments for Y-TPPO reveal that the feature at 450 nm is due to internal dynamics of the hfac ligand, while the 550 nm shoulder is due to the presence of the NMMO. Comparing kinetics at 550 nm for Y-NMMO and Dy-NMMO (Fig. 1B) shows that while Y exhibits a distinct growth in the NMMO feature, the Dy decays almost completely within 5 ns. Control experiments with Dy-TPPO prove that the ligand excited states centered on the hfac ligand are deactivated via energy transfer to the Dy manifold within 200 ps. This deactivation leads to significant differences in OAT reactivity between Y and Dy.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2020

Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles

Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect energetics and its influence on their optoelectronic properties. In this work, we simulate various point defects in pseudocubic structures of mixed iodide-bromide and bromide-chloride methylammonium lead perovskites with the general formula MAPbI 3-y Br y or MAPbBr 3-y Cl y (where y is between 0 and 3), and use first-principles based density functional theory computations to study their relative formation energies and charge transition levels. We identify vacancy defects and Pb on MA antisite defect as the lowest energy native defects in each perovskite. Here, we observe that while the low energy defects in all MAPbI 3-y Br y systems only create shallow transition levels, the Br or Cl vacancy defects in the Cl-containing pervoskites have low energy and form deep levels which become deeper for higher Cl content. We examine the structures and density of states of pure and defect-containing perovskite systems to obtain an understanding of the nature of defect levels. Further, we study extrinsic substitution by different elements at the Pb site in MAPbBr 3 , MAPbCl 3 , and the 50-50 mixed halide perovskite, MAPbBr 1.5 Cl 1.5 , and identify some transition metals that create lower energy defects than the dominant intrinsic defects and also create midgap charge transition levels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Plasma heating and current sheet structure in anti-parallel magnetic reconnection

A theoretical model and an analytic theory of current sheet structure are presented for understanding anti-parallel driven magnetic reconnection in 2-1/2 dimension in collisionless plasmas. The theoretical model provides formulation to compute the current sheet y-profiles by specifying the profiles of electron and ion flow velocities V ex (x,y) and V ix (x,y). The current sheet solutions depend on the plasma density n in , merging magnetic field B 0 , ion velocity v i , and electron velocity ve in the upstream and the S evz =V ez /V dz parameter where V ez is the electron velocity accelerated by the reconnection electric field E z in the electron orbit meandering region, V dz ≃cE y /B x is the $\overrightarrow{E}$ × $\overrightarrow{B}$ drift velocity as electrons enter the orbit meandering region, B x is the merging magnetic field, and E y is the electrostatic electric field. With simplifying assumptions on the y-profiles of V ex and V ix , we have also developed an analytic theory of the current sheet structure. Analytic expressions for the anomalous resistivity, the electrostatic potential drop, and the maximum E y amplitude E max are obtained. The analytic results agree reasonably well with both the particle-in-cell simulation results and the numerical solutions of the theoretical model. The ions energy gain due to the potential drop is $∝B^2_0/n_{in}$. The electron energy gain is $∝(B^2_0 /8πn_{in})S_{evz}$. The $B^2_0/n_{in}$ scaling of the average ion and electron energy gains are consistent with laboratory experiments and space plasma observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on Y3Al3NiGe2 by Materials Project

Y3NiAl3Ge2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to one Ni, six equivalent Al, and four equivalent Ge atoms. The Y–Ni bond length is 2.81 Å. There are four shorter (3.22 Å) and two longer (3.31 Å) Y–Al bond lengths. All Y–Ge bond lengths are 2.98 Å. Ni is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Al atoms. All Ni–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Y, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing AlY6Al2Ni2Ge2 tetrahedra. Both Al–Al bond lengths are 2.74 Å. Both Al–Ge bond lengths are 2.76 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7(O2F3)3 by Materials Project

Y7O6F9 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Y–O bond lengths are 2.17 Å. There are a spread of Y–F bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.53 Å. There are a spread of Y–F bond distances ranging from 2.33–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.21–2.68 Å. The Y–F bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMgNi4 by Materials Project

MgYNi4 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Y and twelve Ni atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Mg–Y bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.87–2.93 Å. Y is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.88–2.91 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.51 Å. In the second Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.48 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl4Ni by Materials Project

YNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.16 Å. There are a spread of Y–Al bond distances ranging from 2.99–3.37 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and one Al atom. The Al–Al bond length is 2.94 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Y and six Al atoms. All Al–Al bond lengths are 2.87 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to three equivalent Y, one Ni, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si30(N15O)3 by Materials Project

YAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.31–2.68 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. The Al–O bond length is 1.89 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.89 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.88 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. The Si–O bond length is 1.75 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. The Si–O bond length is 1.71 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.86 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.80 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Si–N bond length. In the thirteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-third Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.81 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the twenty-eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the thirtieth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.82 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighth N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-third N site, N is bonded to one Y, one Al, and two Si atoms to form NYAlSi2 tetrahedra that share a cornercorner with one NYAl2Si tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the thirty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-sixth N site, N is bonded to o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSeF by Materials Project

YSeF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with four equivalent YSe2F6 hexagonal bipyramids, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the second Y3+ site, Y3+ is bonded to two Se2- and six F1- atoms to form YSe2F6 hexagonal bipyramids that share corners with four equivalent YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe2F6 hexagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.84 Å) and one longer (2.88 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.31–2.48 Å. In the third Y3+ site, Y3+ is bonded to four Se2- and three F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F6 hexagonal bipyramids, and edges with four equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Y–F bond lengths. In the fourth Y3+ site, Y3+ is bonded to four Se2- and three equivalent F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F6 hexagonal bipyramids, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.84–2.93 Å. There are two shorter (2.30 Å) and one longer (2.35 Å) Y–F bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ and one F1- atom. The Se–F bond length is 3.09 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyY3O6 by Materials Project

DyY3O6 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve ODyY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Y2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Y7Zr9S32 by Materials Project

Li7Y7Zr9S32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four YS6 octahedra and corners with eight ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–S bond distances ranging from 2.45–2.60 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four LiS4 tetrahedra and edges with six ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.76 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.76 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.74 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.75 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.66 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.67 Å. In the fourth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the fifth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. In the sixth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.49–2.63 Å. In the seventh Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the eighth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the ninth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Zr4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Zr4+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with six NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. The Y–N bond length is 2.35 Å. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.32 Å. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.25–2.40 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with two equivalent NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. The Nb–N bond length is 2.29 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with two equivalent NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. The Nb–N bond length is 2.01 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Nb–N bond length is 1.98 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.91–2.37 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Nb–O bond distances ranging from 1.88–2.32 Å. In the sixth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbNO5 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Nb–N bond length is 1.88 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.34 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. The Nb–N bond length is 2.25 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.82 Å) and one longer (2.10 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.04–2.57 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNiGe3 by Materials Project

YNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Y–Ni bond lengths are 3.17 Å. There are a spread of Y–Ge bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.36 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Y, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLu3 by Materials Project

Lu3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen equivalent LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.45–3.59 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.45–3.59 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Y atoms to form LuY4Lu8 cuboctahedra that share corners with four equivalent YLu12 cuboctahedra, corners with fourteen LuY4Lu8 cuboctahedra, edges with six equivalent YLu12 cuboctahedra, edges with twelve LuY4Lu8 cuboctahedra, faces with four equivalent YLu12 cuboctahedra, and faces with sixteen LuY4Lu8 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.56 Å) Lu–Y bond lengths. Y is bonded to twelve Lu atoms to form YLu12 cuboctahedra that share corners with six equivalent YLu12 cuboctahedra, corners with twelve LuY4Lu8 cuboctahedra, edges with eighteen LuY4Lu8 cuboctahedra, faces with eight equivalent YLu12 cuboctahedra, and faces with twelve LuY4Lu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeYCo17 by Materials Project

CeYCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ce is bonded in a 3-coordinate geometry to nineteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.94–3.28 Å. Y is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.98–3.19 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Ce, one Y, and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded to one Ce, two equivalent Y, and nine Co atoms to form CoCeY2Co9 cuboctahedra that share corners with fifteen CoCeY2Co9 cuboctahedra, edges with eight CoCeYCo10 cuboctahedra, and faces with ten CoCeY2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.60 Å. In the third Co site, Co is bonded to two equivalent Ce, one Y, and nine Co atoms to form CoCe2YCo9 cuboctahedra that share corners with fifteen CoCeY2Co9 cuboctahedra, edges with eight CoCeYCo10 cuboctahedra, and faces with ten CoCeY2Co9 cuboctahedra. There are two shorter (2.40 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to one Ce, one Y, and ten Co atoms to form distorted CoCeYCo10 cuboctahedra that share corners with fourteen CoCeYCo10 cuboctahedra, edges with six CoCeY2Co9 cuboctahedra, and faces with ten CoCeY2Co9 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.55 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Ce and thirteen Co atoms. The Co–Co bond length is 2.37 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 is Uranium Silicide structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms. All Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.20 Å) and two longer (3.21 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms. All Mg–Mg bond lengths are 3.20 Å. All Mg–Y bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form a mixture of corner and face-sharing MgY4Mg8 cuboctahedra. There are two shorter (3.55 Å) and two longer (3.60 Å) Mg–Y bond lengths. Y is bonded in a 12-coordinate geometry to twelve Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmYFe17 by Materials Project

SmYFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.29 Å. Y is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.03–3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sm, one Y, and ten Fe atoms to form FeSmYFe10 cuboctahedra that share corners with fourteen FeSmY2Fe9 cuboctahedra, edges with six FeSmY2Fe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. All Fe–Fe bond lengths are 2.64 Å. In the fifth Fe site, Fe is bonded to one Sm, two equivalent Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmYFe10 cuboctahedra, edges with eight FeSm2YFe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, one Y, and nine Fe atoms to form FeSm2YFe9 cuboctahedra that share corners with fifteen FeSmYFe10 cuboctahedra, edges with eight FeSm2YFe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY(CoNi)2 by Materials Project

SmY(CoNi)2 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Y, six equivalent Co, and six equivalent Ni atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Sm–Y bond lengths. There are four shorter (3.00 Å) and two longer (3.02 Å) Sm–Co bond lengths. There are four shorter (2.96 Å) and two longer (3.05 Å) Sm–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four equivalent Sm, six equivalent Co, and six equivalent Ni atoms. All Y–Co bond lengths are 3.01 Å. There are four shorter (2.96 Å) and two longer (3.06 Å) Y–Ni bond lengths. Co is bonded to three equivalent Sm, three equivalent Y, two equivalent Co, and four equivalent Ni atoms to form CoSm3Y3Co2Ni4 cuboctahedra that share corners with eight equivalent NiSm3Y3Co4Ni2 cuboctahedra, corners with ten equivalent CoSm3Y3Co2Ni4 cuboctahedra, edges with six equivalent CoSm3Y3Co2Ni4 cuboctahedra, faces with six equivalent CoSm3Y3Co2Ni4 cuboctahedra, and faces with twelve equivalent NiSm3Y3Co4Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Co–Co bond lengths. All Co–Ni bond lengths are 2.57 Å. Ni is bonded to three equivalent Sm, three equivalent Y, four equivalent Co, and two equivalent Ni atoms to form NiSm3Y3Co4Ni2 cuboctahedra that share corners with eight equivalent CoSm3Y3Co2Ni4 cuboctahedra, corners with ten equivalent NiSm3Y3Co4Ni2 cuboctahedra, edges with six equivalent NiSm3Y3Co4Ni2 cuboctahedra, faces with six equivalent NiSm3Y3Co4Ni2 cuboctahedra, and faces with twelve equivalent CoSm3Y3Co2Ni4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗