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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Se3O20 by Materials Project

Sm2Se3O20 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Sm2Se3O20 sheets oriented in the (0, 1, 0) direction. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Se–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Sm atom. In the fifth O site, O is bonded in a single-bond geometry to one Sm atom. In the sixth O site, O is bonded in a single-bond geometry to one Se atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Sm atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSm(SO6)2 by Materials Project

RbSm(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 Å. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.66 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Sm and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Sm and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb and one Sm atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Sm, and one S atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Sm and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one Sm, and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the twelfth O site, O is bonded in a water-like geometry to one Sm and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmI3O10 by Materials Project

SmO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sm and two I atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.35 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSn3Ru by Materials Project

SmRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Sm–Ru bond lengths are 3.46 Å. All Sm–Sn bond lengths are 3.42 Å. In the second Sm site, Sm is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sm–Sn bond lengths are 3.42 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.69 Å. Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.05 Å) and two longer (3.18 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMoI4O15 by Materials Project

SmMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.49 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.23 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the ninth 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 1.83 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.57 Å) O–I bond lengths. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth 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 1.83 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.41 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sm and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3In5 by Materials Project

Sm3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Sm–In bond distances ranging from 3.15–3.53 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Sm–In bond distances ranging from 3.26–3.57 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Sm and six In atoms. There are a spread of In–In bond distances ranging from 3.18–3.40 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sm and four In atoms. There are two shorter (3.07 Å) and one longer (3.29 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Sm and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Neutrino self-interactions: A white paper

Neutrinos are the Standard Model (SM) particles which we understand the least, often due to how weakly they interact with the other SM particles. Beyond this, very little is known about interactions among the neutrinos, i.e., their self-interactions. The SM predicts neutrino self-interactions at a level beyond any current experimental capabilities, leaving open the possibility for beyond-the-SM interactions across many energy scales. In this white paper, we review the current knowledge of neutrino self-interactions from a vast array of probes, from cosmology, to astrophysics, to the laboratory. Furthermore, we also discuss theoretical motivations for such self-interactions, including neutrino masses and possible connections to dark matter. Looking forward, we discuss the capabilities of searches in the next generation and beyond, highlighting the possibility of future discovery of this beyond-the-SM physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Influence of Soil Moisture on the Development of Organized Convective Systems in South America

Abstract This study investigates the role of soil moisture (SM) on the initiation and organization of convective systems using the convection‐permitting ICOsahedral Non‐hydrostatic (ICON) model. We conduct two sets of experiments: a Control experiment with interactive SM and a fixed SM experiment (FixedSM) with invariable SM conditions. We focus on two regions in South America: the Amazon and southeastern South America (SESA). Larger organized convective systems are associated with greater SM heterogeneity in both regions, though other large‐scale synoptic influences affect the robustness of this relationship in SESA. These results remain largely unaffected by disabling the effects of precipitation on SM in the FixedSM experiment, and complementary analyses using satellite‐based estimates of SM and precipitation support these findings. Spatial compositing of mesoscale environments in the Amazon shows the presence of well‐defined SM gradients, at a length scale of a few hundred kilometers, many hours before convective system detection. Larger SM gradients correspond to larger gradients in thermodynamic variables, particularly surface temperature and sensible heat flux, and are associated with larger convective systems. Overall, our findings suggest that surface heterogeneities such as SM gradients not only affect deep convection initiation, as previously suggested, but they can also encourage the growth and organization of convective systems into larger clusters, particularly in the absence of significant synoptic influences.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2010

Mixed Layer Sub-Mesoscale Parameterization - Part 1: Derivation and Assessment

Several studies have shown that sub-mesoscales (SM 1km horizontal scale) play an important role in mixed layer dynamics. In particular, high resolution simulations have shown that in the case of strong down-front wind, the re-stratification induced by the SM is of the same order of the de-stratification induced by small scale turbulence, as well as of that induced by the Ekman velocity. These studies have further concluded that it has become necessary to include SM in ocean global circulation models (OGCMs), especially those used in climate studies. The goal of our work is to derive and assess an analytic parameterization of the vertical tracer flux under baroclinic instabilities and wind of arbitrary directions and strength. To achieve this goal, we have divided the problem into two parts: first, in this work we derive and assess a parameterization of the SM vertical flux of an arbitrary tracer for ocean codes that resolve mesoscales, M, but not sub-mesoscales, SM. In Part 2, presented elsewhere, we have used the results of this work to derive a parameterization of SM fluxes for ocean codes that do not resolve either M or SM. To carry out the first part of our work, we solve the SM dynamic equations including the non-linear terms for which we employ a closure developed and assessed in previous work. We present a detailed analysis for down-front and up-front winds with the following results: (a) down-front wind (blowing in the direction of the surface geostrophic velocity) is the most favorable condition for generating vigorous SM eddies; the de-stratifying effect of the mean flow and re-stratifying effect of SM almost cancel each other out,

Canuto, V. M.↗
NASA NTRS2021

Validation of Soil Moisture Data Products from the NASA SMAP Mission

The National Aeronautics and Space Administration (NASA)Soil Moisture Active Passive(SMAP) mission has been validatingits soil moisture (SM) products since the start of data production onMarch 31, 2015. Prior to launch, the mission defined a set of criteria for core validation sites (CVS) that enable the testing of the key mission SM accuracy requirement(unbiased root-mean-square error <0.04 m3/m3). Thevalidation approach also includes other (“sparse network”) in situSM measurements, satellite SM products, model-based SM products, and field experiments. Over the past six years, the SMAP SM products have been analyzed with respect to thesereference data,and the analysis approaches themselves have been scrutinizedin an effort to best understand the products’ performance. Validation of themost recent SMAP Level 2 and 3 SMretrievalproducts (R17000) shows that the L-band (1.4 GHz) radiometer-based SM record continues to meet mission requirements. The products aregenerallyconsistentwith SM retrievals from the European Space Agency (ESA)Soil Moisture Ocean Salinity mission, althoughthere aredifferencesin some regions. The high-resolution (3-km) SM retrieval product,generated by combining Copernicus Sentinel-1 data with SMAP observations,performswithin expectations. Currently, however,there is limited availability of3-kmCVSdatato support extensive validation at this spatial scale. The most recent (version 5)SMAP Level4 SMdata assimilation productprovidingsurface and root-zone SM with complete spatio-temporal coverageat 9-km resolution also meets performance requirements. The SMAP SM validation program will continue throughout the mission life; futureplans include expanding ittoforestedand high-latituderegions

SMAP↗
NASA NTRS2021

Do Sub-Mesoscales Inhibit Destruction of PV?

We present the first explicit form of the three components, advective, diabatic and frictional of the PV J fluxes contributed by sub-mesoscales SM. Of particular interest is the surface value of the vertical frictional PV flux which when positive, can induce destruction of PV by down-front winds. The 2005 numerical simulations of Thomas confirmed that this is indeed the case. However, since the 12 km numerical resolution could not account for sub-mesoscales SM (0.1-10) km, the effect of SM on the PV destruction process could not be quantified. The goal of this work is to provide an answer to that question asked in the title. The two SM parameterizations entering the problem, the vertical buoyancy flux and the momentum flux (Reynolds stresses), bring about a new feature, the dependence on the SM kinetic energy (represented by the dimensionless Rossby number Ro), that causes unexpected results. While in the absence of SM, there were no restrictions on where PV destruction could occur, in the presence of SM, the condition of a positive surface vertical frictional flux is restricted to SM regimes with very low Ro<1 and very high Ro>10. Since the SM kinetic energy is location dependent, so is PV destruction. The effect of SM seems to make PV destruction a much rarer occurrence than previously thought.

potential vorticity↗
DOE OSTI2020

Materials Data on Sm5Ga3 by Materials Project

Ga3Sm5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.07–3.34 Å. In the second Sm site, Sm is bonded to five Ga atoms to form distorted corner-sharing SmGa5 square pyramids. There are one shorter (3.11 Å) and four longer (3.12 Å) Sm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Sm atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Ga–Ga bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSm2Se3 by Materials Project

NaSm2Se3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four SmSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.96 Å) and four longer (2.98 Å) Na–Se bond lengths. There are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four SmSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–Se bond distances ranging from 2.94–2.97 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four SmSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–Se bond distances ranging from 2.95–2.97 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four Sm+2.50+ atoms to form a mixture of corner and edge-sharing SeNa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and four Sm+2.50+ atoms to form a mixture of corner and edge-sharing SeNa2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm4Si3SeO12 by Materials Project

BaSm4(SiO4)3Se crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.83 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.50 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SeSm6O6 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Se2- is bonded to six Sm3+ and six O2- atoms to form distorted SeSm6O6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SeSm6O6 cuboctahedra. There are three shorter (3.19 Å) and three longer (3.24 Å) Se–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sm3+, one Si4+, and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sm3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sm3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Mg13Zn30 by Materials Project

Sm3Mg13Zn30 is Bergman Structure: Mg32(Al,Zn)49 Bergman-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 in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg, two equivalent Sm, and nine Zn atoms. Both Mg–Sm bond lengths are 3.42 Å. There are a spread of Mg–Zn bond distances ranging from 2.70–2.97 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Zn atoms. There are six shorter (2.85 Å) and two longer (3.03 Å) Mg–Zn bond lengths. Sm is bonded in a 2-coordinate geometry to four equivalent Mg and fourteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.01–3.45 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Mg, one Sm, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.64 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to three Mg, two equivalent Sm, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.96 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form ZnMg6Zn6 cuboctahedra that share edges with six equivalent ZnSm2Mg4Zn6 cuboctahedra and faces with twenty ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.67 Å. In the fourth Zn site, Zn is bonded to six Mg, one Sm, and five Zn atoms to form distorted ZnSmMg6Zn5 cuboctahedra that share corners with twelve ZnSmMg6Zn5 cuboctahedra, edges with three ZnMg6Zn6 cuboctahedra, and faces with eleven ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.64 Å. In the fifth Zn site, Zn is bonded to four Mg, two equivalent Sm, and six Zn atoms to form distorted ZnSm2Mg4Zn6 cuboctahedra that share corners with eight ZnSmMg6Zn5 cuboctahedra, edges with three ZnMg6Zn6 cuboctahedra, and faces with nine ZnSmMg6Zn5 cuboctahedra. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to four Mg, three equivalent Sm, and four Zn atoms. The Zn–Zn bond length is 2.61 Å. In the seventh Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with twelve ZnSmMg6Zn5 cuboctahedra, edges with four equivalent ZnSmMg6Zn5 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. Both Zn–Zn bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2AlGe6 by Materials Project

Sm2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.33 Å) and one longer (3.37 Å) Sm–Al bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.09–3.40 Å. Al is bonded in a 5-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.51–2.63 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sm, one Al, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Sm and two Ge atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Al, and two Ge atoms. The Ge–Ge bond length is 2.54 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Sm, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Sm, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2ReC2 by Materials Project

Sm2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Sm–C bond distances ranging from 2.60–2.81 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing SmC5 square pyramids. There are a spread of Sm–C bond distances ranging from 2.56–2.65 Å. Re3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of Re–C bond distances ranging from 1.92–2.05 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Sm+2.50+ and two equivalent Re3+ atoms to form a mixture of corner and edge-sharing CSm4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. In the second C4- site, C4- is bonded to five Sm+2.50+ and one Re3+ atom to form a mixture of corner and edge-sharing CSm5Re octahedra. The corner-sharing octahedra tilt angles range from 4–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAl by Materials Project

SmAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Sm–Al bond distances ranging from 3.13–3.43 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Sm–Al bond distances ranging from 3.13–3.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Sm and two equivalent Al atoms. Both Al–Al bond lengths are 2.75 Å. In the second Al site, Al is bonded to eight Sm and four Al atoms to form a mixture of distorted corner, edge, and face-sharing AlSm8Al4 cuboctahedra. Both Al–Al bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗