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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm6Mg23C by Materials Project

Mg23Sm6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Sm atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.44 Å. All Mg–Sm bond lengths are 3.71 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sm atoms to form MgSm4Mg8 cuboctahedra that share corners with twelve MgSm4Mg8 cuboctahedra, edges with two equivalent CSm6 octahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.92 Å. All Mg–Sm bond lengths are 3.70 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Sm atoms to form MgSm3Mg9 cuboctahedra that share corners with twelve MgSm4Mg8 cuboctahedra, faces with twelve MgSm4Mg8 cuboctahedra, and a faceface with one CSm6 octahedra. All Mg–Mg bond lengths are 3.23 Å. All Mg–Sm bond lengths are 3.44 Å. Sm is bonded in a single-bond geometry to twelve Mg and one C atom. The Sm–C bond length is 2.61 Å. C is bonded to six equivalent Sm atoms to form CSm6 octahedra that share edges with twelve equivalent MgSm4Mg8 cuboctahedra and faces with eight equivalent MgSm3Mg9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga5Cu3 by Materials Project

Sm2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.27 Å) and two longer (3.36 Å) Sm–Cu bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.21–3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.98 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Si3Pd10)2 by Materials Project

Sm3(Pd10Si3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Sm–Pd bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a distorted cuboctahedral geometry to twelve equivalent Pd atoms. All Sm–Pd bond lengths are 3.03 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Sm and three equivalent Si atoms to form a mixture of corner and edge-sharing PdSmSi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Sm and two equivalent Si atoms. Both Pd–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Co17N2 by Materials Project

Sm2Co17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Co and two equivalent N atoms. There are a spread of Sm–Co bond distances ranging from 2.98–3.40 Å. Both Sm–N bond lengths are 2.49 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.71 Å. In the second Co site, Co is bonded to three equivalent Sm and nine Co atoms to form distorted CoSm3Co9 cuboctahedra that share corners with eleven CoSm3Co9 cuboctahedra, corners with four equivalent NSm2Co4 octahedra, edges with four CoSm3Co9 cuboctahedra, faces with eight CoSm3Co9 cuboctahedra, and faces with two equivalent NSm2Co4 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded in a single-bond geometry to five Co and one N atom. There are a spread of Co–Co bond distances ranging from 2.41–2.51 Å. The Co–N bond length is 1.84 Å. In the fourth Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with eight CoSm3Co9 cuboctahedra, corners with four equivalent NSm2Co4 octahedra, edges with three CoSm2Co10 cuboctahedra, edges with two equivalent NSm2Co4 octahedra, and faces with nine CoSm3Co9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are two shorter (2.37 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a single-bond geometry to six Co and one N atom. There are one shorter (2.37 Å) and one longer (2.39 Å) Co–Co bond lengths. The Co–N bond length is 1.85 Å. In the sixth Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with fourteen CoSm3Co9 cuboctahedra, edges with two equivalent CoSm3Co9 cuboctahedra, faces with ten CoSm3Co9 cuboctahedra, and faces with four equivalent NSm2Co4 octahedra. In the seventh Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with eight CoSm3Co9 cuboctahedra, corners with two equivalent NSm2Co4 octahedra, edges with four CoSm2Co10 cuboctahedra, faces with eight CoSm3Co9 cuboctahedra, and faces with two equivalent NSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 45°. N is bonded to two equivalent Sm and four Co atoms to form NSm2Co4 octahedra that share corners with ten CoSm3Co9 cuboctahedra, corners with two equivalent NSm2Co4 octahedra, edges with two equivalent CoSm2Co10 cuboctahedra, and faces with six CoSm2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Interpreting the spatial distribution of soil properties with a physically-based distributed hydrological model

Digital soil maps are commonly data-driven as the development of physically-based models for soil mapping is difficult due to the complexity of soils. However, physically-based hydrologic models have been successful in simulating water dynamics. Since water movement is a major driver of pedogenesis, the physical rules that govern water movement might help explain and predict the spatial variation of soil properties. Here, we demonstrate the novel use of a physically-based, distributed hydrologic model to inform the spatial distribution of soil properties. The Distributed Hydrology Soil Vegetation Model (DHSVM) was utilized to simulate soil moisture content (SM) and water table depth (WTD) in two hillslope catchments under pasture and forest management wherein hydrologic model outputs were then compared with soil properties measured in situ. SM sensors and wells were installed in both catchments to validate simulations of soil water movement via Nash-Sutcliffe Efficiency (E). In-situ observations were made at 87 sites within both catchments to study the connection between simulated water movement (SM and WTD) and observed soil properties, namely the depth and thickness of the argillic (Bt), fragic (Btx), and C horizons, and the depth of redoximorphic features. The simulated time series of SM and WTD were also clustered per season using Dynamic Time Warping (DTW), which identified similarity among time series at varying timescales. Model validation suggested that simulations of surficial SM (0–20 cm) were reasonable (E = 0.45), however, simulated subsurface SM (45–60 cm) and WTD were not sufficiently accurate. The thickness of Btx horizons were spatially grouped into different populations by SM clusters from every season except spring. For the other properties, only SM dynamics of specific seasons grouped into significantly different populations, suggesting that the explanatory power of simulated water movement varies seasonally and was greater during winter. Here, we show clusters of simulated SM separated soil properties into statistically different populations, showing that hydrologic models could inform areas that followed different water dynamics related to pedogenic trajectories and related biogeochemical processes not necessarily simulated by the model. As such, physically-based modeling of water dynamics can, therefore, inform and advance digital soil mapping by linking water movement patterns stemming from hydrologic model outputs to spatial patterns of soil properties and pedogenesis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Deprotonated sulfamic acid and its homodimers: Does sulfamic acid adopt zwitterion during cluster growth?

Here we present a joint experimental and computational study on the geometric and electronic structures of deprotonated sulfamic acid (SA) clusters [(SA) n –H] – (n = 1, 2) employing negative ion photoelectron spectroscopy and high-level ab initio calculations. The photoelectron spectra provide the vertical/adiabatic detachment energy (VDE/ADE) of the sulfamate anion (SM – ) H 2 N•SO 3 – at 4.85 ± 0.05 and 4.58 ± 0.08 eV, respectively, and the VDE and ADE of the SM – •SA dimer at 6.41 ± 0.05 and 5.87 ± 0.08 eV, respectively. The significantly increased electron binding energies of the dimer confirm the enhanced electronic stability upon the addition of one SA molecule. The CCSD(T)-predicted VDEs/ADEs agree excellently with the experimental data, confirming the identified structures as the most stable ones. Two types of dimer isomers possessing different hydrogen bonding (HB) motifs are identified, corresponding to SM – binding to a zwitterionic SA (SM – •SA z ) and a canonical SA (SM – •SA c ), respectively. Two N–H$\cdots$O HBs and one superior O–H$\cdots$O HB are formed in the lowest-lying SM – •SA c , while SM – •SA z has three moderate N–H$\cdots$O HBs, with the former being 4.71 kcal/mol more stable. Further theoretical analyses reveal that the binding strength advantage of SM – •SA c over SM – •SA z arises from its significant contributions of orbital interactions between fragments, illustrating that sulfamate strongly interacts with its parent SA acid and preferably chooses the canonical SA in the subsequent cluster formations. Given the prominent presence of SA, this study provides the first evidence that the canonical dimer model of sulfamic acid should exist as a superior configuration during cluster growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electronic and magnetic properties of the topological semimetal SmMg 2 Bi 2

Dirac semimetals show nontrivial physical properties and can host exotic quantum states like Weyl semimetals and topological insulators under suitable external conditions. Here, by combining angle-resolved photoemission spectroscopy measurements (ARPES) and first-principle calculations, we demonstrate that the Zintl-phase compound SmMg 2 Bi 2 is in close proximity to a topological Dirac semimetallic state. ARPES results show a Dirac-like band crossing at the zone center near the Fermi level (E F ), which is further confirmed by first-principle calculations. Theoretical studies also reveal that SmMg 2 Bi 2 belongs to a Z 2 topological class and hosts spin-polarized states around the E F . Zintl's theory predicts that the valence state of Sm in this material should be Sm 2+ , however, we detect many Sm-4f multiplet states (flat-bands) whose energy positions and relative intensities suggest the presence of both dominant Sm 2+ and minor Sm 3+ . The small concentration (2.5%) of Sm 3+ in the bulk of a crystal is inferred to arise from Sm vacancies in the crystal. It is also evident that these flat bands and other dispersive states are strongly hybridized when they cross each other. Due to the presence of Sm 3+ ions, the temperature dependence of the magnetic susceptibility χ (T) shows a Curie-Weiss-like contribution in the low-temperature region, in addition to the Van Vleck-like behavior expected for the Sm 2+ ions. The present study will help to better understand the electronic structure, magnetism, and transport properties of related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2003

Effects of repeated Valsalva maneuver straining on cardiac and vasoconstrictive baroreflex responses

INTRODUCTION: We hypothesized that repeated respiratory straining maneuvers (repeated SM) designed to elevate arterial BPs (arterial baroreceptor loading) would acutely increase baroreflex responses. METHODS: We tested this hypothesis by measuring cardiac baroreflex responses to carotid baroreceptor stimulation (neck pressures), and changes in heart rate and diastolic BP after reductions in BP induced by a 15-s Valsalva maneuver in 10 female and 10 male subjects at 1, 3, 6, and 24 h after performing repeated SM. Baroreflex responses were also measured in each subject at 1, 3, 6, and 24 h at the same time on a separate day without repeated SM (control) in a randomized, counter-balanced cross-over experimental design. RESULTS: There was no statistical difference in carotid-cardiac and peripheral vascular baroreflex responses measured across time following repeated SM compared with the control condition. Integrated cardiac baroreflex response (deltaHR/ deltaSBP) measured during performance of a Valsalva maneuver was increased by approximately 50% to 1.1 +/- 0.2 bpm x mm Hg(-1) at 1 h and 1.0 +/- 0.1 bpm x mm Hg(-1) at 3 h following repeated SM compared with the control condition (0.7 +/- 0.1 bpm x mm Hg(-1) at both 1 and 3 h, respectively). However, integrated cardiac baroreflex response after repeated SM returned to control levels at 6 and 24 h after training. These responses did not differ between men and women. CONCLUSIONS: Our results are consistent with the notion that arterial baroreceptor loading induced by repeated SM increased aortic, but not carotid, cardiac baroreflex responses for as long as 3 h after repeated SM. We conclude that repeated SM increases cardiac baroreflex responsiveness which may provide patients, astronauts, and high-performance aircraft pilots with protection from development of orthostatic hypotension.

NASA Discipline Cardiopulmonary↗
NASA NTRS2017

Evaluating Soil Moisture Retrievals from ESA's SMOS and NASA's SMAP Brightness Temperature Datasets

Two satellites are currently monitoring surface soil moisture (SM) using L-band observations: SMOS (Soil Moisture and Ocean Salinity), a joint ESA (European Space Agency), CNES (Centre national d'tudes spatiales), and CDTI (the Spanish government agency with responsibility for space) satellite launched on November 2, 2009 and SMAP (Soil Moisture Active Passive), a National Aeronautics and Space Administration (NASA) satellite successfully launched in January 2015. In this study, we used a multilinear regression approach to retrieve SM from SMAP data to create a global dataset of SM, which is consistent with SM data retrieved from SMOS. This was achieved by calibrating coefficients of the regression model using the CATDS (Centre Aval de Traitement des Donnes) SMOS Level 3 SM and the horizontally and vertically polarized brightness temperatures (TB) at 40 deg incidence angle, over the 2013 - 2014 period. Next, this model was applied to SMAP L3 TB data from Apr 2015 to Jul 2016. The retrieved SM from SMAP (referred to here as SMAP_Reg) was compared to: (i) the operational SMAP L3 SM (SMAP_SCA), retrieved using the baseline Single Channel retrieval Algorithm (SCA); and (ii) the operational SMOSL3 SM, derived from the multiangular inversion of the L-MEB model (L-MEB algorithm) (SMOSL3). This inter-comparison was made against in situ soil moisture measurements from more than 400 sites spread over the globe, which are used here as a reference soil moisture dataset. The in situ observations were obtained from the International Soil Moisture Network (ISMN; https:ismn.geo.tuwien.ac.at) in North of America (PBO_H2O, SCAN, SNOTEL, iRON, and USCRN), in Australia (Oznet), Africa (DAHRA), and in Europe (REMEDHUS, SMOSMANIA, FMI, and RSMN). The agreement was analyzed in terms of four classical statistical criteria: Root Mean Squared Error (RMSE),Bias, Unbiased RMSE (UnbRMSE), and correlation coefficient (R). Results of the comparison of these various products with in situ observations show that the performance of both SMAP products i.e. SMAP_SCA and SMAP_Reg is 48 similar and marginally better to that of the SMOSL3 product particularly over the PBO_H2O, SCAN, and USCRN sites. However, SMOSL3 SM was closer to the in situ observations over the DAHRA and Oznet sites. We found that the correlation between all three datasets and in situ measurements is best (R 0.80) over the Oznet sites and worst (R 0.58) over the SNOTEL sites for SMAP_SCA and over the DAHRA and SMOSMANIA sites (R 0.51 and R 0.45 for SMAP_Reg and SMOSL3, respectively). The Bias values showed that all products are generally dry, except over RSMN, DAHRA, and Oznet (and FMI for SMAP_SCA). Finally, our analysis provided interesting insights that can be useful to improve the consistency between SMAP and SMOS datasets.

SMOS↗
NASA NTRS2019

Comparison of high-resolution airborne soil moisture retrievals to SMAP soil moisture during the SMAP validation experiment 2016 (SMAPVEX16)

The NASA's Soil Moisture Active Passive (SMAP) mission conducted a field experiment with its partners over two 40-km agricultural domains in Iowa and Manitoba in the summer of 2016 to address concerns observed in SMAP soil moisture (SM) retrievals over agricultural areas. The experiment featured airborne Passive Active L-band System (PALS) flights over each domain with intensive ground measurements and dense networks of SM monitoring stations. With two intensive observation periods separated in time (May 28–June 20 and July 14–August 16), the flights captured both early-season/low vegetation and later-season/high-vegetation conditions. The comparison of the PALS brightness temperature (TB) measurements to the SMAP TB observed over the sites resulted in root mean square difference (RMSD) of 2.8 K and 4.0 K for vertical and horizontal polarizations, respectively. The subsequent SM analysis rescaled the PALS TB with the SMAP TB to allow equitable comparisons between the SM retrievals from the two instruments. The PALS SM retrieval algorithm used the SM sampled by the ground teams during the overpass days for tuning, and was parameterized by a high-resolution vegetation water content product calibrated using vegetation samples collected during the experiment. The tuning process was not able to find a satisfactory result with a temporally constant set of parameters in the single channel algorithm for the two intensive observation periods of the experiment. This result indicated that the rapid change in the vegetation structure during the growth stages and likely variation in the surface roughness conditions were not compatible with rigid parameterization over the entire period. However, using seasonally variable parameters we found that it was possible to retrieve soil moisture with satisfactory accuracy. Comparative analysis with the SMAP SM product included aggregation of the PALS SM to the SMAP pixel-scale. The RMSD between the PALS SM and the aggregated manual field samples was <0.04 m3/m3 with Pearson correlation >0.85 for both sites. The comparison between different in situ sources indicated that the soil moisture network measurements were not the source of the large biases observed for SMAP over the sites reported in earlier studies. Therefore, the results suggested the rapidly growing vegetation and the early-season surface condition changes not captured by the SMAP algorithm caused the SMAP retrieval errors. In addition, the significant deviations of the vegetation water content used by the SMAP product from the calibrated vegetation water content obtained during the experiment compounds the problem.

Andreas Colliander↗
DOE OSTI2020

Materials Data on SmB2Rh3 by Materials Project

SmRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Sm, twelve equivalent Rh, and six equivalent B atoms. Both Sm–Sm bond lengths are 3.14 Å. All Sm–Rh bond lengths are 3.16 Å. All Sm–B bond lengths are 3.16 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Sm and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2GeRh3 by Materials Project

Sm2Rh3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to four equivalent Sm, nine equivalent Rh, and three equivalent Ge atoms. There are one shorter (3.10 Å) and three longer (3.40 Å) Sm–Sm bond lengths. There are three shorter (2.96 Å) and six longer (3.23 Å) Sm–Rh bond lengths. All Sm–Ge bond lengths are 3.31 Å. Rh is bonded to six equivalent Sm, four equivalent Rh, and two equivalent Ge atoms to form distorted RhSm6Ge2Rh4 cuboctahedra that share corners with four equivalent GeSm6Rh6 cuboctahedra, corners with fourteen equivalent RhSm6Ge2Rh4 cuboctahedra, edges with six equivalent RhSm6Ge2Rh4 cuboctahedra, faces with six equivalent GeSm6Rh6 cuboctahedra, and faces with twelve equivalent RhSm6Ge2Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.84 Å. Both Rh–Ge bond lengths are 2.59 Å. Ge is bonded to six equivalent Sm and six equivalent Rh atoms to form distorted GeSm6Rh6 cuboctahedra that share corners with six equivalent GeSm6Rh6 cuboctahedra, corners with twelve equivalent RhSm6Ge2Rh4 cuboctahedra, edges with six equivalent GeSm6Rh6 cuboctahedra, and faces with eighteen equivalent RhSm6Ge2Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmB2Ru3 by Materials Project

SmRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Sm, twelve equivalent Ru, and six equivalent B atoms. Both Sm–Sm bond lengths are 3.04 Å. All Sm–Ru bond lengths are 3.16 Å. All Sm–B bond lengths are 3.20 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Sm and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlF5 by Materials Project

Sm8Al7F40Al crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one aluminum molecule and one Sm8Al7F40 framework. In the Sm8Al7F40 framework, there are eight inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.33–2.54 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.22–2.67 Å. In the third Sm2+ site, Sm2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–2.39 Å. In the fourth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sm–F bond distances ranging from 2.23–2.39 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.24–2.69 Å. In the sixth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.23–2.59 Å. In the seventh Sm2+ site, Sm2+ is bonded to seven F1- atoms to form distorted SmF7 pentagonal bipyramids that share corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Sm–F bond distances ranging from 2.27–2.45 Å. In the eighth Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–2.66 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Al–F bond distances ranging from 1.79–2.09 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and an edgeedge with one AlF5 square pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–F bond distances ranging from 1.76–1.94 Å. In the third Al3+ site, Al3+ is bonded to five F1- atoms to form edge-sharing AlF5 square pyramids. There are a spread of Al–F bond distances ranging from 1.80–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the sixth Al3+ site, Al3+ is bonded to six F1- atoms to form distorted AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–F bond distances ranging from 1.76–2.15 Å. In the seventh Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and a cornercorner with one SmF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–F bond distances ranging from 1.78–1.89 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Sm2+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Sm2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sm2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Sm2+ and two Al3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sm2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Sm2+ and one Al3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Sm2+ and one Al3+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-first F1- site, F1- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sm2+ and one Al3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sm2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sm2+ atoms. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-second F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sm2+ and one Al3+ atom. In the thirty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm2+ and one Al3+ atom. In the fortieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm5Al3Si9N20O by Materials Project

BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.11–3.26 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Ba–O bond lengths. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.35–2.53 Å. The Sm–O bond length is 2.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.47–2.79 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.59 Å. The Sm–O bond length is 2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.44–2.85 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.67 Å. The Sm–O bond length is 2.37 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Al–N bond distances ranging from 1.82–1.94 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Al–N bond distances ranging from 1.84–1.96 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Al–N bond distances ranging from 1.83–1.94 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Si–N bond distances ranging from 1.72–1.96 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.73–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Si–N bond distances ranging from 1.73–1.92 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–N bond distances ranging from 1.71–1.94 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Si–N bond distances ranging from 1.72–1.95 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Si–N bond distances ranging from 1.73–1.94 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–N bond distances ranging from 1.71–1.98 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to one Sm3+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NSmAlSi2 tetrahedra. In the eighth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the ninth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sm3+ and two Si4+ atoms. In the sixteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSmAl2Si tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventeenth N3- site, N3- is bonded to one Sm3+, two Al3+, and one Si4+ atom to form corner-sharing NSmAl2Si tetrahedra. In the eighteenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the nineteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with six NSm2AlSi tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge5Ru3 by Materials Project

Sm2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Sm–Ru bond distances ranging from 3.22–3.52 Å. There are a spread of Sm–Ge bond distances ranging from 3.00–3.48 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Sm and six Ge atoms. There are four shorter (2.53 Å) and two longer (2.61 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Sm, three Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Sm, three Ru, and four Ge atoms. Both Ge–Ge bond lengths are 2.92 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3I by Materials Project

Sm3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent I atoms to form a mixture of distorted edge and corner-sharing SmI4 cuboctahedra. All Sm–I bond lengths are 3.64 Å. In the second Sm site, Sm is bonded in a square co-planar geometry to four equivalent I atoms. All Sm–I bond lengths are 3.44 Å. I is bonded to twelve Sm atoms to form a mixture of edge, face, and corner-sharing ISm12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Co by Materials Project

Sm3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sm3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.73 Å) and one longer (2.85 Å) Sm–Co bond lengths. In the second Sm site, Sm is bonded in a distorted water-like geometry to two equivalent Co atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Sm–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Sm atoms.

36 MATERIALS SCIENCE↗