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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synthesis and Characterization of Divalent Samarium and Thulium N , N -Dimethylaminodiboranates

Here, the syntheses and molecular structures of new Sm II and Tm II N,N-dimethylaminodiboranate (DMADB) complexes are described. Treating SmI 2 (THF) 2 with Na(H 3 BNMe 2 BH 3 ) in THF results in the formation of Sm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 (1), which can be readily converted to Sm(H 3 BNMe 2 BH 3 ) 2 (DME) 2 (DME = 1,2-dimethoxyethane) or Sm(H 3 BNMe 2 BH 3 ) 2 (diglyme) by exchange with the corresponding ether. We also show that Sm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 can be prepared by reduction of the SmIII compound Sm(H 3 BNMe 2 BH 3 ) 3 (THF) with KC 8 and that addition of 18-crown-6 to this reaction mixture results in the formation of the Sm II compound Sm(H 3 BNMe 2 BH 3 ) 2 (18-crown-6). In a similar fashion, two new Tm II complexes have been synthesized: treatment of TmI 2 in THF with Na(H 3 BNMe 2 BH 3 ) results in the formation of Tm(H 3 BNMe 2 BH 3 ) 2 (THF) 2 and Tm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 , which form a cocrystal. IR data and elemental analyses are reported for all the new compounds, as are their crystal structures. 1 H and 11 B NMR data are provided where available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Response of Ecosystem Productivity to High Vapor Pressure Deficit and Low Soil Moisture: Lessons Learned From the Global Eddy-Covariance Observations

Although there is mounting concern about how high vapor pressure deficit (VPD) and low soil moisture (SM) affect ecosystem productivity, their relative importance is still under debate. Here, we comprehensively quantified the relative impacts of these two factors on ecosystem gross primary production (GPP) using observations from a global network of eddy-covariance towers and two approaches (sensitivity analysis and linear regression model). Both approaches agree that a higher percentage of sites experience GPP reduction from high VPD than from low SM over the growing season. However, the constraint of high VPD and low SM on GPP reduction is tightly linked with climates and plant functional types. Humid and mesic ecosystems including forests and grasslands are dominated by VPD, while the semi-arid and arid ecosystems including shrublands and savannas are dominated by SM. The varying dominant role of these two factors on GPP is closely related to plant stomatal behavior, as predicted by a stomatal conductance model. Additionally, we highlight the non-linear impact of SM on GPP during droughts and the possible underestimation of the SM effects for deep-rooted plants when only using surface-layer SM. Our results shed light on a better understanding of the impacts of VPD and SM on vegetation productivity, with important implications for modeling the response and feedback of ecosystem dynamics to current and future climates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Role of Interactive Soil Moisture in Land Drying Under Anthropogenic Warming

Abstract Relative humidity (RH) is projected to increase over ocean but decrease over land under anthropogenic warming. The land RH decrease was previously attributed to ocean influences on land changes. Here, we show that interactive soil moisture (SM) is necessary and may be sufficient for anthropogenic warming to reduce the land RH. The land RH decrease is absent in simulations with realistic land‐ocean geometry but fixed SM, and present in simulations with interactive SM but no oceans or changes in precipitation minus evaporation. The land RH decrease is coupled to the SM decline and the latter could be understood as a natural response of interactive SM to anthropogenic warming. Specifically, prior to adjustments in SM and RH, evaporation would increase by ∼6% K −1 following the Clausius–Clapeyron relation, outpacing the radiatively constrained ∼2% K −1 precipitation increase. This prior imbalance depletes SM and consequently reduces RH through the coupling between SM and RH.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Aspects of the Domain-Wall Standard Model

Abstract In the “Domain-Wall Standard Model,” all the Standard Model (SM) fields are localized in certain domains in a non-compact 5D space-time. While the SM is realized as a 4D effective theory at low energies, the model involves Kaluza–Klein (KK) modes of the SM particles. In this paper we introduce two simple solvable examples which lead to domain-wall configurations for the SM particles and their KK-modes. Based on the examples, we address a variety of phenomenologies of the Domain-Wall SM, such as the KK-mode gauge boson phenomenology at the Large Hadron Collider (LHC), the effect of the KK-mode SM fermions on Higgs boson phenomenology, and the KK-mode fermion search at the LHC with its decay into a corresponding SM fermion and a Nambu–Goldstone boson associated with a spontaneous breaking of the translational invariance in the 5th dimension. We also propose a simple unified picture of localizing all the SM fields.

Physics↗
DOE OSTI2020

Phylogenetics-based identification and characterization of a superior 2,3-butanediol dehydrogenase for Zymomonas mobilis expression

Abstract Background Zymomonas mobilis has recently been shown to be capable of producing the valuable platform biochemical, 2,3-butanediol (2,3-BDO). Despite this capability, the production of high titers of 2,3-BDO is restricted by several physiological parameters. One such bottleneck involves the conversion of acetoin to 2,3-BDO, a step catalyzed by 2,3-butanediol dehydrogenase (Bdh). Several Bdh enzymes have been successfully expressed in Z. mobilis, although a highly active enzyme is yet to be identified for expression in this host. Here, we report the application of a phylogenetic approach to identify and characterize a superior Bdh, followed by validation of its structural attributes using a mutagenesis approach. Results Of the 11 distinct bdh genes that were expressed in Z. mobilis, crude extracts expressing Serratia marcescens Bdh ( Sm Bdh) were found to have the highest activity (8.89 µmol/min/mg), when compared to other Bdh enzymes (0.34–2.87 µmol/min/mg). The Sm Bdh crystal structure was determined through crystallization with cofactor (NAD + ) and substrate (acetoin) molecules bound in the active site. Active Sm Bdh was shown to be a tetramer with the active site populated by a Gln247 residue contributed by the diagonally opposite subunit. Sm Bdh showed a more extensive supporting hydrogen-bond network in comparison to the other well-studied Bdh enzymes, which enables improved substrate positioning and substrate specificity. This protein also contains a short α6 helix, which provides more efficient entry and exit of molecules from the active site, thereby contributing to enhanced substrate turnover. Extending the α6 helix to mimic the lower activity Enterobacter cloacae ( Ec Bdh) enzyme resulted in reduction of Sm Bdh function to nearly 3% of the total activity. In great contrast, reduction of the corresponding α6 helix of the Ec Bdh to mimic the Sm Bdh structure resulted in ~ 70% increase in its activity. Conclusions This study has demonstrated that Sm Bdh is superior to other Bdhs for expression in Z. mobilis for 2,3-BDO production. Sm Bdh possesses unique structural features that confer biochemical advantage to this protein. While coordinated active site formation is a unique structural characteristic of this tetrameric complex, the smaller α6 helix and extended hydrogen network contribute towards improved activity and substrate promiscuity of the enzyme.

09 BIOMASS FUELS↗
DOE OSTI2021

Development of observation-based global multilayer soil moisture products for 1970 to 2016

Abstract. Soil moisture (SM) datasets are critical to understanding the global water, energy, and biogeochemical cycles and benefit extensive societal applications. However, individual sources of SM data (e.g., in situ and satellite observations, reanalysis, offline land surface model simulations, Earth system model – ESM – simulations) have source-specific limitations and biases related to the spatiotemporal continuity, resolutions, and modeling and retrieval assumptions. Here, we developed seven global, gap-free, long-term (1970–2016), multilayer (0–10, 10–30, 30–50, and 50–100 cm) SM products at monthly 0.5∘ resolution (available at https://doi.org/10.6084/m9.figshare.13661312.v1; Wang and Mao, 2021) by synthesizing a wide range of SM datasets using three statistical methods (unweighted averaging, optimal linear combination, and emergent constraint). The merged products outperformed their source datasets when evaluated with in situ observations (mean bias from −0.044 to 0.033 m3 m−3, root mean square errors from 0.076 to 0.104 m3 m−3, Pearson correlations from 0.35 to 0.67) and multiple gridded datasets that did not enter merging because of insufficient spatial, temporal, or soil layer coverage. Three of the new SM products, which were produced by applying any of the three merging methods to the source datasets excluding the ESMs, had lower bias and root mean square errors and higher correlations than the ESM-dependent merged products. The ESM-independent products also showed a better ability to capture historical large-scale drought events than the ESM-dependent products. The merged products generally showed reasonable temporal homogeneity and physically plausible global sensitivities to observed meteorological factors, except that the ESM-dependent products underestimated the low-frequency temporal variability in SM and overestimated the high-frequency variability for the 50–100 cm depth. Based on these evaluation results, the three ESM-independent products were finally recommended for future applications because of their better performances than the ESM-dependent ones. Despite uncertainties in the raw SM datasets and fusion methods, these hybrid products create added value over existing SM datasets because of the performance improvement and harmonized spatial, temporal, and vertical coverages, and they provide a new foundation for scientific investigation and resource management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A 1 km soil moisture dataset over eastern CONUS generated by assimilating SMAP data into the Noah-MP land surface model

An improved fine-scale soil moisture (SM) dataset at 1 km grid spacing, covering much of the eastern continental US, was generated by assimilating 9 km Soil Moisture Active Passive (SMAP) SM data into the v4.0.1 Noah-MP land surface model. With 12 ensemble members, the assimilation was carried out using the ensemble Kalman filter algorithm within NASA's Land Information System. The SM analysis for 2016 was fully validated against in situ observations from four different networks and compared with four other existing datasets. Results indicate that this SM analysis surpasses other datasets in top-layer SM distribution, including a machine-learning-based product, despite all SM estimates being less heterogeneous than observed. The analysis of anomalous errors suggests that large similarity in intrinsic errors is likely due to overlapping data sources among the selected SM datasets. More detailed evaluations were performed over two geographic areas. The observations collected by the Atmospheric Radiation Measurement facility in Oklahoma suggest that soil temperature and surface heat fluxes are concurrently simulated with good accuracy. Investigation into the 2016 southeastern US drought response further indicates drier conditions and higher evapotranspiration estimates compared to GLEAMv4.1. Notably, large errors are associated with grids having clay soil textures, underscoring the need for refined model treatments for specific soil types to further improve SM estimates. The dataset is publicly available on Zenodo at https://doi.org/10.5281/zenodo.14370563 (Tai et al., 2024).

Tai, Sheng-Lun [Pacific Northwest National Laborat↗
DOE OSTI2020

Materials Data on SmAl4Ni by Materials Project

SmNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.24 Å. There are a spread of Sm–Al bond distances ranging from 3.02–3.35 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.31–2.49 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Sm and six Al atoms. There are four shorter (2.90 Å) and two longer (3.00 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Sm, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlSi by Materials Project

AlSiSm is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Sm is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of edge and face-sharing SmAl6Si6 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.20 Å) Sm–Al bond lengths. There are four shorter (3.19 Å) and two longer (3.22 Å) Sm–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Si atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Si atoms. There are two shorter (3.19 Å) and four longer (3.20 Å) Al–Sm bond lengths. There are one shorter (2.41 Å) and two longer (2.42 Å) Al–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Sm and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa4Co by Materials Project

SmCoGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to two equivalent Co and thirteen Ga atoms. Both Sm–Co bond lengths are 3.25 Å. There are a spread of Sm–Ga bond distances ranging from 3.02–3.33 Å. Co is bonded in a 7-coordinate geometry to two equivalent Sm and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.32–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Sm, three equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.03 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three equivalent Sm, one Co, and eight Ga atoms. All Ga–Ga bond lengths are 2.88 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Sm and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlGe by Materials Project

SmAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Sm is bonded to six equivalent Al and six equivalent Ge atoms to form a mixture of edge and face-sharing SmAl6Ge6 cuboctahedra. All Sm–Al bond lengths are 3.23 Å. There are four shorter (3.22 Å) and two longer (3.26 Å) Sm–Ge bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Ge atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Ge atoms. All Al–Sm bond lengths are 3.23 Å. There are one shorter (2.44 Å) and two longer (2.45 Å) Al–Ge bond lengths. Ge is bonded in a distorted trigonal planar geometry to six equivalent Sm and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Cr2Fe15 by Materials Project

Sm2Cr2Fe15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 2.97–3.28 Å. Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.63–2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with twenty-three FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with twenty FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with twenty-two FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with eighteen FeSm3CrFe8 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with twenty-four FeSm2Cr2Fe8 cuboctahedra, edges with five FeSm2Cr2Fe8 cuboctahedra, and faces with twenty-one FeSm3CrFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å.

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 Sm7BP2O17 by Materials Project

Sm7BP2O17 crystallizes in the monoclinic P2_1/c 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 distorted SmO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one SmO7 pentagonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.27–2.51 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.79 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.69 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one SmO7 pentagonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.29–2.56 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.73 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.57 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.92 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SmO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3SmP3O12F by Materials Project

NaCa3SmP3O12F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. The Ca–F bond length is 2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. The Ca–F bond length is 2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. The Ca–F bond length is 2.34 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. The Ca–F bond length is 2.40 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. The Ca–F bond length is 2.39 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with three SmO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. The Ca–F bond length is 2.39 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. The Ca–F bond length is 2.34 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. The Ca–F bond length is 2.43 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. The Ca–F bond length is 2.36 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.35–2.54 Å. The Sm–F bond length is 2.32 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. The Sm–F bond length is 2.31 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.84 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.50 Å. The Sm–F bond length is 2.31 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with two SmO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Sm3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHIClO13 by Materials Project

SmHO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four ClO4 clusters; and one SmHO7I sheet oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the SmHO7I sheet, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.46 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sm and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Sm and one O atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent I atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) O–I bond length. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.90 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.89 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmNiGe3 by Materials Project

SmNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Sm–Ni bond lengths are 3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.11–3.25 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMg3 by Materials Project

SmMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sm atoms to form distorted MgSm4Mg8 cuboctahedra that share corners with four equivalent SmMg12 cuboctahedra, corners with fourteen MgSm4Mg8 cuboctahedra, edges with six equivalent SmMg12 cuboctahedra, edges with twelve MgSm4Mg8 cuboctahedra, faces with four equivalent SmMg12 cuboctahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.48 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Sm bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Sm atoms to form distorted MgSm4Mg8 cuboctahedra that share corners with four equivalent SmMg12 cuboctahedra, corners with fourteen MgSm4Mg8 cuboctahedra, edges with six equivalent SmMg12 cuboctahedra, edges with twelve equivalent MgSm4Mg8 cuboctahedra, faces with four equivalent SmMg12 cuboctahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Sm bond lengths. In the third Mg site, Mg is bonded to eight equivalent Mg and four equivalent Sm atoms to form distorted MgSm4Mg8 cuboctahedra that share corners with four equivalent SmMg12 cuboctahedra, corners with fourteen MgSm4Mg8 cuboctahedra, edges with six equivalent SmMg12 cuboctahedra, edges with twelve equivalent MgSm4Mg8 cuboctahedra, faces with four equivalent SmMg12 cuboctahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Sm bond lengths. Sm is bonded to twelve Mg atoms to form SmMg12 cuboctahedra that share corners with six equivalent SmMg12 cuboctahedra, corners with twelve MgSm4Mg8 cuboctahedra, edges with eighteen MgSm4Mg8 cuboctahedra, faces with eight equivalent SmMg12 cuboctahedra, and faces with twelve MgSm4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗