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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg4CdAg5 by Materials Project

Mg4Ag5Cd is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. There are four shorter (2.87 Å) and four longer (2.90 Å) Mg–Ag bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. There are four shorter (2.90 Å) and four longer (2.91 Å) Mg–Ag bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Ag–Cd bond lengths are 2.94 Å. In the second Ag site, Ag is bonded in a body-centered cubic geometry to eight Mg atoms. In the third Ag site, Ag is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg13(NbH16)2 by Materials Project

Mg13(NbH16)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H+0.94- atoms. There are four shorter (2.04 Å) and four longer (2.08 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H+0.94- atoms. There are four shorter (1.97 Å) and four longer (2.11 Å) Mg–H bond lengths. In the third Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H+0.94- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.10 Å. In the fourth Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.94- atoms. All Mg–H bond lengths are 2.12 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.94- atoms. All Nb–H bond lengths are 1.93 Å. In the second Nb2+ site, Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.94- atoms. All Nb–H bond lengths are 1.94 Å. There are four inequivalent H+0.94- sites. In the first H+0.94- site, H+0.94- is bonded to three Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H+0.94- site, H+0.94- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the third H+0.94- site, H+0.94- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the fourth H+0.94- site, H+0.94- is bonded to three Mg2+ and one Nb2+ atom to form HMg3Nb tetrahedra that share corners with twelve HMg3Nb tetrahedra and edges with four HMg4 tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Characteristics and Composition of Atmospheric Aerosols in Phimai, Central Thailand During BASE-ASIA

Popular summary: Atmospheric aerosols play an important role in the Earth's climate system, and can also have adverse effects on air quality and human health. The environmental impacts of aerosols, on the other hand, are highly regional, since their temporal/spatial distribution is inhomogeneous and highly depends on the regional emission sources. To better understand the effects of aerosols, intensive field experiments are necessary to characterize the chemical and physical properties on a region-by-region basis. From late February to early May in 2006, NASA/GSFC's SMARTLabs facility was deployed at a rural site in central Thailand, Southeast Asia, to conduct a field experiment dubbed BASE-ASIA (Biomass-burning Aerosols in South East-Asia: Smoke Impact Assessment). The group was joined by scientists from the University of Hawaii and other regional institutes. Comprehensive measurements were made during the experiment, including aerosol chemical composition, optical and microphysical properties, as well as surface energetics and local . meteorology. This study analyzes part of the data from the BASE-ASIA experiment. It was found that, even for the relatively remote rural site, the aerosol loading was still substantial. Besides agricultural burning in the area, industrial pollution near the Bangkok metropolitan area, about 200 km southeast of the site, and even long-range transport from China, also contribute to the area's aerosol loading. The results indicate that aerosol pollution has developed into a regional problem for northern Indochina, and may become more severe as the region's population and economy continue to grow. Abstract: Comprehensive measurements of atmospheric aerosols were made in Phimai, central Thailand (15.l83 N, 102.565 E, elevation: 206 m) during the BASE-ASIA field experiment from late February to early May in 2006. The observed aerosol loading was sizable for this rural site (mean aerosol scattering: 108 +/- 64 Mm(exp -1); absorption: 15 +/- 8 Mm(exp -1); PM(sub 10) concentration: 33 +/- 17 miro-g/ cubic m and dominated by submicron particles. Major aerosol compounds included carbonaceous (OC: 9.5 +/- 3.6miro-g/ cubic m; EC: 2.0 2.3 miro-g/ cubic m and secondary species (SO4(2-): 6.4 +/- 3.7 miro-g/ cubic m, NH4(+): 2.2 +/- 1.3 miro-g/ cubic m). While the site was seldom under the direct influence of large forest fires to its north, agricultural fires were ubiquitous during the experiment, as suggested by the substantial concentration of K+ (0.56 +/- 0.33 micro-g/ cubic m). Besides biomass burning, aerosols in Phimai during the experiment were also strongly influenced by industrial and vehicular emissions from the Bangkok metropolitan region and long-range transport from southern China. High humidity played an important role in determining the aerosol composition and properties in the region. Sulfate was primarily formed via aqueous phase reactions, and hygroscopic growth could enhance the aerosol light scattering by up to 60%, at the typical morning RH level of 85%. The aerosol single scattering albedo demonstrated distinct diurnal variation, ranging from 0.86 +/- 0.04 in the evening to 0.92 +/- 0.02 in the morning. This experiment marks the first time such comprehensive characterization of aerosols was made for rural central Thailand. Our results indicate that aerosol pollution has developed into a regional problem for northern Indochina, and may become more severe as the region's population and economy continue to grow.

Li, Can↗
NASA NTRS2015

Thermal Conductivity and Erosion Durability of Composite Two-Phase Air Plasma Sprayed Thermal Barrier Coatings

To enhance efficiency of gas turbines, new thermal barrier coatings (TBCs) must be designed which improve upon the thermal stability limit of 7 wt% yttria stabilized zirconia (7YSZ), approximately 1200 C. This tenant has led to the development of new TBC materials and microstructures capable of improved high temperature performance. This study focused on increasing the erosion durability of cubic zirconia based TBCs, traditionally less durable than the metastable t' zirconia based TBCs. Composite TBC microstructures composed of a low thermal conductivity/high temperature stable cubic Low-k matrix phase and a durable t' Low-k secondary phase were deposited via APS. Monolithic coatings composed of cubic Low-k and t' Low-k were also deposited, in addition to a 7YSZ benchmark. The thermal conductivity and erosion durability were then measured and it was found that both of the Low-k materials have significantly reduced thermal conductivities, with monolithic t' Low-k and cubic Low-k improving upon 7YSZ by approximately 13 and approximately 25%, respectively. The 40 wt% t' Low-k composite (40 wt% t' Low-k - 60 wt% cubic Low-k) showed a approximately 22% reduction in thermal conductivity over 7YSZ, indicating even at high levels, the t' Low-k secondary phase had a minimal impact on thermal in the composite coating. It was observed that a mere 20 wt% t' Low-k phase addition can reduce the erosion of a cubic Low-k matrix phase composite coating by over 37%. Various mixing rules were then investigated to assess this non-linear composite behavior and suggestions were made to further improve erosion durability.

Rare earth zirconia↗
NASA NTRS2016

Soil Moisture Active Passive Mission L4_SM Data Product Assessment (Version 2 Validated Release)

During the post-launch SMAP calibration and validation (Cal/Val) phase there are two objectives for each science data product team: 1) calibrate, verify, and improve the performance of the science algorithm, and 2) validate the accuracy of the science data product as specified in the science requirements and according to the Cal/Val schedule. This report provides an assessment of the SMAP Level 4 Surface and Root Zone Soil Moisture Passive (L4_SM) product specifically for the product's public Version 2 validated release scheduled for 29 April 2016. The assessment of the Version 2 L4_SM data product includes comparisons of SMAP L4_SM soil moisture estimates with in situ soil moisture observations from core validation sites and sparse networks. The assessment further includes a global evaluation of the internal diagnostics from the ensemble-based data assimilation system that is used to generate the L4_SM product. This evaluation focuses on the statistics of the observation-minus-forecast (O-F) residuals and the analysis increments. Together, the core validation site comparisons and the statistics of the assimilation diagnostics are considered primary validation methodologies for the L4_SM product. Comparisons against in situ measurements from regional-scale sparse networks are considered a secondary validation methodology because such in situ measurements are subject to up-scaling errors from the point-scale to the grid cell scale of the data product. Based on the limited set of core validation sites, the wide geographic range of the sparse network sites, and the global assessment of the assimilation diagnostics, the assessment presented here meets the criteria established by the Committee on Earth Observing Satellites for Stage 2 validation and supports the validated release of the data. An analysis of the time average surface and root zone soil moisture shows that the global pattern of arid and humid regions are captured by the L4_SM estimates. Results from the core validation site comparisons indicate that "Version 2" of the L4_SM data product meets the self-imposed L4_SM accuracy requirement, which is formulated in terms of the ubRMSE: the RMSE (Root Mean Square Error) after removal of the long-term mean difference. The overall ubRMSE of the 3-hourly L4_SM surface soil moisture at the 9 km scale is 0.035 cubic meters per cubic meter requirement. The corresponding ubRMSE for L4_SM root zone soil moisture is 0.024 cubic meters per cubic meter requirement. Both of these metrics are comfortably below the 0.04 cubic meters per cubic meter requirement. The L4_SM estimates are an improvement over estimates from a model-only SMAP Nature Run version 4 (NRv4), which demonstrates the beneficial impact of the SMAP brightness temperature data. L4_SM surface soil moisture estimates are consistently more skillful than NRv4 estimates, although not by a statistically significant margin. The lack of statistical significance is not surprising given the limited data record available to date. Root zone soil moisture estimates from L4_SM and NRv4 have similar skill. Results from comparisons of the L4_SM product to in situ measurements from nearly 400 sparse network sites corroborate the core validation site results. The instantaneous soil moisture and soil temperature analysis increments are within a reasonable range and result in spatially smooth soil moisture analyses. The O-F residuals exhibit only small biases on the order of 1-3 degrees Kelvin between the (re-scaled) SMAP brightness temperature observations and the L4_SM model forecast, which indicates that the assimilation system is largely unbiased. The spatially averaged time series standard deviation of the O-F residuals is 5.9 degrees Kelvin, which reduces to 4.0 degrees Kelvin for the observation-minus-analysis (O-A) residuals, reflecting the impact of the SMAP observations on the L4_SM system. Averaged globally, the time series standard deviation of the normalized O-F residuals is close to unity, which would suggest that the magnitude of the modeled errors approximately reflects that of the actual errors. The assessment report also notes several limitations of the "Version 2" L4_SM data product and science algorithm calibration that will be addressed in future releases. Regionally, the time series standard deviation of the normalized O-F residuals deviates considerably from unity, which indicates that the L4_SM assimilation algorithm either over- or under-estimates the actual errors that are present in the system. Planned improvements include revised land model parameters, revised error parameters for the land model and the assimilated SMAP observations, and revised surface meteorological forcing data for the operational period and underlying climatological data. Moreover, a refined analysis of the impact of SMAP observations will be facilitated by the construction of additional variants of the model-only reference data. Nevertheless, the “Version 2” validated release of the L4_SM product is sufficiently mature and of adequate quality for distribution to and use by the larger science and application communities.

SMAP L4_SM↗
NASA NTRS2016

Variation in Global Chemical Composition of PM2.5: Emerging Results from SPARTAN

The Surface PARTiculate mAtter Network (SPARTAN) is a long-term project that includes characterization of chemical and physical attributes of aerosols from filter samples collected worldwide. This paper discusses the ongoing efforts of SPARTAN to define and quantify major ions and trace metals found in fine particulate matter (PM (sub 2.5). Our methods infer the spatial and temporal variability of PM (sub 2.5) in a cost-effective manner. Gravimetrically weighed filters represent multi-day averages of PM (sub 2.5), with a collocated nephelometer sampling air continuously. SPARTAN instruments are paired with AErosol RObotic NETwork (AERONET) sun photometers to better understand the relationship between ground-level PM (sub 2.5) and columnar aerosol optical depth (AOD). We have examined the chemical composition of PM (sub 2.5) at 12 globally dispersed, densely populated urban locations and a site at Mammoth Cave (US) National Park used as a background comparison. So far, each SPARTAN location has been active between the years 2013 and 2016 over periods of 2-26 months, with an average period of 12 months per site. These sites have collectively gathered over 10 years of quality aerosol data. The major PM (sub 2.5) constituents across all sites (relative contribution plus or minus Standard Deviation) are ammoniated sulfate (20 percent plus or minus 11 percent), crustal material (13.4 percent plus or minus 9.9 percent), equivalent black carbon (11.9 percent plus or minus 8.4 percent), ammonium nitrate (4.7 percent plus or minus 3.0 percent), sea salt (2.3 percent plus or minus 1.6 percent), trace element oxides (1.0 percent plus or minus 1.1 percent), water (7.2 percent plus or minus 3.3 percent) at 35 percent relative humidity, and residual matter (40 percent plus or minus 24 percent). Analysis of filter samples reveals that several PM (sub 2.5) chemical components varied by more than an order of magnitude between sites. Ammoniated sulfate ranges from 1.1 microns per cubic meter (Buenos Aires, Argentina) to 17 microns per cubic meter (Kanpur, India in the dry season). Ammonium nitrate ranged from 0.2 microns per cubic meter (Mammoth Cave, in summer) to 6.8 microns per cubic meter (Kanpur, dry season). Equivalent black carbon ranged from 0.7 microns per cubic meter (Mammoth Cave) to over 8 microns per cubic meter (Dhaka, Bangladesh and Kanpur, India). Comparison of SPARTAN vs. coincident measurements from the Interagency Monitoring of Protected Visual Environments (IMPROVE) network at Mammoth Cave yielded a high degree of consistency for daily PM (sub 2.5) (r squared equals 0.76, slope equals 1.12), daily sulfate (r squared equals 0.86, slope equals 1.03), and mean fractions of all major PM (sub 2.5) components (within 6 percent). Major ions generally agree well with previous studies at the same urban locations (e.g. sulfate fractions agree within 4 percent for 8 out of 11 collocation comparisons). Enhanced anthropogenic dust fractions in large urban areas (e.g. Singapore, Kanpur, Hanoi, and Dhaka) are apparent from high Zn to Al ratios. The expected water contribution to aerosols is calculated via the hygroscopicity parameter kappa (sub v (volume)) for each filter. Mean aggregate values ranged from 0.15 (Ilorin) to 0.28 (Rehovot). The all-site parameter mean is 0.20 plus or minus 0.04. Chemical composition and water retention in each filter measurement allows inference of hourly PM (sub 2.5) at 35 percent relative humidity by merging with nephelometer measurements. These hourly PM (sub 2.5) estimates compare favourably with a beta attenuation monitor (MetOne) at the nearby US embassy in Beijing, with a coefficient of variation r squared equals 0.67 (number equals 3167), compared to r squared equals 0.62 when v (volume) was not considered. SPARTAN continues to provide an open-access database of PM (sub 2.5) compositional filter information and hourly mass collected from a global federation of instruments.

Snider, Graydon↗
DOE OSTI2021

A fourth-order Lagrangian discontinuous Galerkin method using a hierarchical orthogonal basis on curvilinear grids

The existing high-order Lagrangian discontinuous Galerkin (DG) hydrodynamic methods are restricted to using quadratic meshes with quadratic polynomials (P2), which in turn, yield up to third-order accuracy. Additionally, these existing DG hydrodynamic schemes, when extended to work with cubic meshes and cubic polynomials (P3), can be unstable on strong-shock problems. Therefore, this paper presents a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method to simulate compressible material dynamics ( e.g., gasses, fluids, and solids) with strong-shocks using cubic meshes and cubic polynomials, and delivers up to fourth-order accuracy on smooth flows. The stability on shock problems is achieved using new hierarchical orthogonal basis functions and a new subcell mesh stabilization (SMS) scheme for cubic meshes. The accuracy and robustness of the new high-order accurate Lagrangian DG hydrodynamic method is demonstrated by simulating a diverse suite of challenging test problems covering gas and solid dynamic problems on curvilinear meshes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Characterization and interaction of geometric and contact/impact nonlinearities in dynamical systems

Here, we study how a contact/impact nonlinearity interacts with a geometric cubic nonlinearity in an oscillator system. Specific focus is shown to the effects on bifurcation behavior and secondary resonances (i.e., super- and sub-harmonic resonances). The effects of the individual nonlinearities are first explored for comparison, and then the influences of the combined nonlinearities, varying one parameter at a time, are analyzed and discussed. Nonlinear characterization is then performed on an arbitrary system configuration to study super- and sub-harmonic resonances and grazing contacts or bifurcations. Both the cubic and contact nonlinearities cause a drop in amplitude and shift up in frequency for the primary resonance, and they activate high-amplitude subharmonic resonance regions. The nonlinearities seem to never destructively interfere. The contact nonlinearity generally affects the system’s superharmonic resonance behavior more, particularly with regard to the occurrence of grazing contacts and the activation of many bifurcations in the system’s response. The subharmonic resonance behavior is more strongly affected by the cubic nonlinearity and is prone to multistable behavior. Perturbation theory proved useful for determining when the cubic nonlinearity would be dominant compared to the contact nonlinearity. The limiting behaviors of the contact stiffness and freeplay gap size indicate the cubic nonlinearity is dominant overall. It is demonstrated that the presence of contact may result in the activation of several bifurcations. In addition, it is proved that the system’s subharmonic resonance region is prone to multistable dynamical responses having distinct magnitudes.

42 ENGINEERING↗
DOE OSTI2020

Bi aliovalent substitution in Li 7 La 3 Zr 2 O 12 garnets: Structural and ionic conductivity effects

We report on the synthesis of cubic-phase garnet-type solid-state electrolytes based on Bi-doped Li 7 La 3 Zr 2 O 12 (LLZO). Bi aliovalent substitution of Zr in LLZO utilizing the Pechini processing method is employed to synthesize Li 7-x La 3 Zr 2-x Bi x O 12 compounds. A strong dependence of the ionic conductivity on Bi content is observed, and under our synthesis and sintering conditions, a >100-fold increase over the un-doped sample is observed for x=0.75. Cubic-phase Li 6 La 3 Zr 1 BiO 12 compounds are generated upon annealing in air in the temperature range 650 °C-900 °C. In contrast, in the absence of Bi, the cubic garnet phase of Li 7 La 3 Zr 2 O 12 is not formed below 700 °C and a transformation to the tetragonal phase is observed at similar to 900 °C for this un-doped compound. The role of Bi in lowering the formation temperature of the garnet cubic phase and in the ionic conductivity improvements is investigated in this work. We ascribe the effect of Bi-doping on ionic conductivity increments to changes in Li + -site occupancy and lattice parameters and the reduction in the formation temperature for the cubic-phase formation to rate enhancements of the solid-state reaction. To identify the site occupancy of Bi in the garnet structure, we employ synchrotron extended x-ray absorption fine structure spectroscopy. Our results indicate that Bi additions occupy the Zr-type sites exclusively, to within the accuracy of the measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic, magnetic, and structural properties of CoVMnSb: Ab initio study

We present computational results on electronic, magnetic, and structural properties of CoVMnSb, a quaternary Heusler alloy. Our calculations indicate that this material may crystallize in two energetically close structural phases: inverted and regular cubic. The inverted cubic phase is the ground state, with ferrimagnetic alignment, and around 80% spin polarization. Despite having a relatively large bandgap in the minority-spin channel close to the Fermi level, this phase does not undergo a half-metallic transition under pressure. This is explained by the “pinning” of the Fermi level at the minority-spin states at the Γ point. At the same time, the regular cubic phase is half-metallic and retains its perfect spin polarization under a wide range of mechanical strain. Transition to a regular cubic phase may be attained by applying uniform pressure (but not biaxial strain). In practice, this pressure may be realized by an atomic substitution of non-magnetic atoms (Sb) with another non-magnetic atom (Si) of a smaller radius. Our calculations indicate that 25% substitution of Sb with Si results in a half-metallic regular cubic phase being the ground state. In addition, CoVMnSb0.5Si0.5 retains its half-metallic properties under a considerable range of mechanical pressure, as well as exhibits thermodynamic stability, thus making this alloy attractive for potential spintronic applications. We hope that the presented results will stimulate experimental efforts to synthesize this compound.

Physics↗
DOE OSTI2020

Materials Data on LiMgSnPt by Materials Project

LiMgPtSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Li–Mg bond lengths are 2.81 Å. All Li–Sn bond lengths are 2.81 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms. All Mg–Pt bond lengths are 2.81 Å. Pt is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.81 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6O11 by Materials Project

Tb6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.57 Å. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.38 Å. In the third Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.45 Å. In the fourth Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.51 Å. In the fifth Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.43 Å. In the sixth Tb+3.67+ site, Tb+3.67+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Tb–O bond distances ranging from 2.29–2.40 Å. In the seventh Tb+3.67+ site, Tb+3.67+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Tb–O bond distances ranging from 2.24–2.47 Å. In the eighth Tb+3.67+ site, Tb+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.73 Å. In the ninth Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.51 Å. In the tenth Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.43 Å. In the eleventh Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.49 Å. In the twelfth Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.33 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the fourth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the tenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10H21 by Materials Project

Y10H21 is alpha bismuth trifluoride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.25–2.59 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are one shorter (2.20 Å) and seven longer (2.26 Å) Y–H bond lengths. In the third Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.21–2.58 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are a spread of Y–H bond distances ranging from 2.20–2.27 Å. In the fifth Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.26–2.58 Å. There are eleven inequivalent H sites. In the first H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with three equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the third H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fifth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the sixth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the seventh H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the eighth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the ninth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the tenth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the eleventh H site, H is bonded to six Y atoms to form a mixture of corner and face-sharing HY6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Zr2O7 by Materials Project

Sm2Zr2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with four ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Sm–O bond distances ranging from 2.27–2.52 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.90 Å. In the third Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.63 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.35 Å) and four longer (2.43 Å) Sm–O bond lengths. In the fifth Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.62 Å. In the sixth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.62 Å. In the seventh Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.59 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five ZrO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five ZrO6 octahedra and a cornercorner with one SmO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–67°. There are two shorter (2.03 Å) and four longer (2.13 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one SmO6 octahedra, corners with two equivalent ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.08 Å) and four longer (2.19 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with six OSm2Zr2 tetrahedra and edges with four OSmZr3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with nine OSm2Zr2 tetrahedra and edges with three OSm3Zr tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+ and three Zr4+ atoms to form distorted OSmZr3 tetrahedra that share corners with six OSm4 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with seven OSmZr3 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with ten OSm2Zr2 tetrahedra and edges with four OSm3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with eight OSm3Zr tetrahedra and edges with three OSm2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with nine OSmZr3 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Sm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two equivalent Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the twentieth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Y18O55 by Materials Project

Ce14Y18O55 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ce sites. In the first Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–O bond distances ranging from 2.22–2.48 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. In the third Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ce–O bond distances ranging from 2.24–2.44 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. In the fifth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ce–O bond distances ranging from 2.27–2.47 Å. In the sixth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.59 Å. In the seventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.42 Å. In the eighth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ce–O bond distances ranging from 2.20–2.37 Å. In the tenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.70 Å. In the eleventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.45 Å. In the twelfth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. In the thirteenth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ce–O bond distances ranging from 2.23–2.40 Å. In the fourteenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ce–O bond distances ranging from 2.22–2.35 Å. There are eighteen inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Y–O bond distances ranging from 2.22–2.41 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–O bond distances ranging from 2.27–2.58 Å. In the fourth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one CeO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.25–2.45 Å. In the fifth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. In the sixth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the seventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and edges with two YO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Y–O bond distances ranging from 2.23–2.34 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.27–2.44 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, and an edgeedge with one CeO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–O bond distances ranging from 2.25–2.42 Å. In the eleventh Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.55 Å. In the twelfth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the thirteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.24–2.37 Å. In the fourteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. In the fifteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the sixteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Y–O bond distances ra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13Ge3 by Materials Project

Fe13Ge3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to five Fe and three Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.50 Å. All Fe–Ge bond lengths are 2.49 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. Both Fe–Fe bond lengths are 2.86 Å. All Fe–Ge bond lengths are 2.87 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. All Fe–Fe bond lengths are 2.87 Å. In the fourth Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Fe–Ge bond lengths. In the fifth Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Fe–Ge bond lengths. In the sixth Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six Ge atoms. There are two shorter (2.86 Å) and four longer (2.87 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.83 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.44–2.89 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.81 Å. In the fourth Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.76 Å. In the fifth Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.71 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗