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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Hg by Materials Project

Mg3Hg is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Hg atoms. There are one shorter (2.84 Å) and three longer (3.19 Å) Mg–Hg bond lengths. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 2.83 Å. Hg is bonded in a 5-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn6Al3H42(SO19)2 by Materials Project

Na(H2O)6(Mn2Al(HO)6)3(H2O)6(SO4)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three sodium;hexahydrate molecules; six sulfuric acid molecules; eighteen water molecules; and three Mn2Al(HO)6 sheets oriented in the (0, 0, 1) direction. In each Mn2Al(HO)6 sheet, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six equivalent O atoms to form AlO6 octahedra that share edges with six equivalent MnO6 octahedra. All Al–O bond lengths are 1.93 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3As by Materials Project

Li3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.53 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.62 Å) and three longer (2.84 Å) Li–As bond lengths. As3- is bonded in a 5-coordinate geometry to eleven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3As by Materials Project

Rb3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (3.58 Å) and three longer (4.03 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Rb–As bond lengths are 3.57 Å. As3- is bonded to eleven Rb1+ atoms to form a mixture of distorted edge and face-sharing AsRb11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb by Materials Project

Li3Sb is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing LiSb4 tetrahedra. There are one shorter (2.82 Å) and three longer (3.03 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sb by Materials Project

Na3Sb is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing NaSb4 tetrahedra. There are one shorter (3.18 Å) and three longer (3.49 Å) Na–Sb bond lengths. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Na–Sb bond lengths are 3.10 Å. Sb3- is bonded in a 5-coordinate geometry to eleven Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn4H18SClO16 by Materials Project

Na(H2O)6Zn4H6SO10Cl crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of two sodium;hexahydrate molecules and one Zn4H6SO10Cl sheet oriented in the (0, 0, 1) direction. In the Zn4H6SO10Cl sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to three equivalent O2- and one Cl1- atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Zn–O bond lengths are 1.99 Å. The Zn–Cl bond length is 2.29 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one S6+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo(N2O3)4 by Materials Project

Na(Na(NO3)4)3(Co)4(N2)5(N5O6)2 crystallizes in the cubic P23 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four cobalt molecules, one sodium molecule, one N5O6 cluster, and three Na(NO3)4 clusters. In the N5O6 cluster, there are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both N–O bond lengths are 2.11 Å. In the second N+2.50+ site, N+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two N+2.50+ atoms. In each Na(NO3)4 cluster, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.72 Å) Na–O bond lengths. There are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one N+2.50+, and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Pd by Materials Project

Mg3Pd is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.70 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Pd atoms. There are one shorter (2.72 Å) and three longer (3.07 Å) Mg–Pd bond lengths. Pd is bonded in a 5-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Au by Materials Project

Mg3Au is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.72 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Au atoms. There are one shorter (2.81 Å) and three longer (3.09 Å) Mg–Au bond lengths. Au is bonded in a 5-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

CO 2 hydrogenation: Selectivity control of CO versus CH 4 achieved using Na doping over Ru/m-ZrO 2 at low pressure

By doping 1%Ru/m-ZrO 2 with sodium, selectivity tuning between CO and CH 4 during CO 2 hydrogenation was achieved by controlling the relative rates of reverse water-gas shift and CO methanation. By increasing basicity through Na loading: (1) the formate C-H bond is weakened in DRIFTS of adsorbed CO, accelerating C-H bond formation of formate and promoting CO formation at the Ru/m-ZrO 2 interface; and (2) the coverage of Na increases on ensembles of Ru atoms responsible for methanation. Increasing Na content shifts selectivity from CH 4 (useful for synthetic natural gas) to CO, which can be used for Fischer-Tropsch synthesis or methanol-to-gasoline. Electronic modification of formate is likely due to enhanced basicity (strengthening bonding between catalyst and the-CO 2 function of formate and weakening C-H). In conclusion, no electron transfer from Na to Ru was detected in XANES. DRIFTS as a function of time and XPS results showed that Na exacerbates site blocking and deactivation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Cu3P by Materials Project

Cu3P is Sodium arsenide structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.32 Å) and three longer (2.58 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (2.32 Å) and three longer (2.74 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.36 Å. P3- is bonded in a 11-coordinate geometry to eleven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for All‐Solid‐State Sodium‐Ion Batteries

Solid-state sodium-ion batteries (SSNIBs) have emerged as a promising alternative to lithium-ion systems for grid-scale energy storage, owing to sodium's abundance and the improved safety of solid-state designs. Among various solid-state electrolytes (SSEs), halide-based Na + SSEs offer high electrochemical stability but are limited by low ionic conductivity and poor thermal stability. Herein, a novel class of sodium hafnium chalcohalide SSEs is reported with a dual-anion (S 2− /Cl − ) framework, with a high ionic conductivity of 4.5 × 10 −4 S cm −1 . The incorporation of sulfur enhances Na⁺ mobility by reducing the migration barrier through increased anion polarizability and expanded diffusion pathways. Additionally, S 2− contributes to stronger interatomic bonding, leading to higher cohesive energy density, improved thermal stability, and mechanical robustness. These SSEs exhibit minimal sulfur oxidation and excellent chemical/electrochemical interface stability with different cathode materials, such as O3-layered NaNi 1/3 Fe 1/3 Mn 1/3 O 2 , P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 , and Na 3 V 2 (PO 4 ) 3 cathodes. As a result, SSNIBs with P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 employing the sodium hafnium chalcohalide SSEs demonstrate outstanding cycling performance, achieving a capacity retention of 88.5% after 200 cycles at 0.1 C. This study establishes a new design strategy for high-performance SSEs, demonstrating that mixed-anion frameworks offer a viable route to overcome the intrinsic limitations of single-anion electrolytes in next-generation SSNIBs.

DFT calculation↗
DOE OSTI2020

Materials Data on Li2CuP by Materials Project

Li2CuP is Sodium arsenide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and four equivalent P3- atoms. The Li–Li bond length is 2.33 Å. There are one shorter (2.53 Å) and three longer (2.58 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+, three equivalent Cu1+, and four equivalent P3- atoms. All Li–Cu bond lengths are 2.58 Å. There are one shorter (2.53 Å) and three longer (2.61 Å) Li–P bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and three equivalent P3- atoms. All Cu–P bond lengths are 2.32 Å. P3- is bonded in a 11-coordinate geometry to eight Li1+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(NCl3)3 by Materials Project

(N2)3(Bi2Cl9)2 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Bi2Cl9 clusters. In each Bi2Cl9 cluster, Bi5+ is bonded to six Cl1- atoms to form face-sharing BiCl6 octahedra. There are three shorter (2.46 Å) and three longer (2.75 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV2(SO)4 by Materials Project

NaO2(VS2O)2 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one sodium hydroxide monohydrate molecule and one VS2O sheet oriented in the (0, 0, 1) direction. In the VS2O sheet, there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.35 Å) and four longer (2.43 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.41 Å) and four longer (2.50 Å) V–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to three V+3.50+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S site, S is bonded in a 1-coordinate geometry to three V+3.50+ atoms. O2- is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chemical compatibility of hollow ceramic cenospheres as thermal insulation for high-temperature thermal energy storage applications with molten nitrate salt

An effective insulation material that is both thermally and chemically stable in molten salts could transform the design of molten-salt-based thermal energy storage (TES) tanks. Most current molten salt TES tanks hold the metallic tank structure in direct contact with hot salt inventory, a design which leads to thermal expansion of the tank and triggers stresses that can lead to thermomechanical failures. With an internal insulation to lower the temperature at the tank structure, the extent of thermal expansion can be reduced, thereby reducing expansion-induced stresses and allowing for consideration of lower-cost tank structure materials. Conventional insulation materials are either 1) too porous and allow molten salts to permeate into the matrix, which significantly increases the thermal conductivity or 2) too dense and have a thermal conductivity that cannot provide sufficient thermal insulation. This paper presents an alternative thermal insulation concept using cenospheres which have an alumino-silicate structure. The cost analysis suggests that the low-density cenospheres can be one of the cheapest materials to provide cost-effective thermal insulation. The chemical compatibility of cenospheres is investigated in molten 60 wt% NaNO3/40 wt% KNO3 salt which is close to industrial-grade Solar Salt. This paper shows that diffusion of the sodium and potassium cations from the salt into the cenospheres occurs based on weight analysis, energy dispersive spectroscopy (EDS), X-ray diffraction (XRD) and Fourier-transform infrared (FTIR) spectroscopy. The cation diffusion breaks the bridging oxygen bonds and causes volume expansion of the microstructure which is responsible for the failure of the cenosphere particles. The chemical composition of the cenospheres is found to affect their compatibility with molten nitrate salt. A cenosphere product with low iron content showed the best compatibility with an average survival rate of 77.9% +/- 9.8% after 7 days of immersion in the molten nitrate salt. While even the low-iron cenospheres appear to require protection from direct molten salt contact, their slow degradation rate, closed-cell porosity, and low cost hold potential for effective use as internal tank insulation.

14 SOLAR ENERGY↗
DOE OSTI2020

Single-Layer Dititanium Oxide Ti 2 O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Using the first-principles calculations, we report the existence of the single-layer (SL) dititanium oxide Ti 2 O (labeled as MOene) that constructs a novel family of MXene based on transition-metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition-metal carbides and/or nitrides. SL Ti 2 O has high thermal and dynamical stabilities because of the strong Ti–O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of ~12.0 and 6.3 meV for Li and Na diffusion, respectively. When applied as anode materials in lithium-ion batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg –1 ), surpassing the traditional MXenes-based anodes. The superb electrochemical performance stems from the existing anionic electron on Ti 2 O surface. Astonishingly, SL Ti 2 O is also determined to be a superconductor with a superconducting transition temperature (T c ) of ~9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron–phonon coupling in the low-frequency region. Furthermore, this soft-mode behaves much softer upon applying a compressive strain of 2%, leading to a higher T c of 11.9 K. Furthermore, our finding broadens the family of MXenes and could facilitate more experimental efforts toward future nanodevices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗