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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Human anti-N1 monoclonal antibodies elicited by pandemic H1N1 virus infection broadly inhibit HxN1 viruses in vitro and in vivo

Neuraminidase (NA) is one of the two influenza virus surface glycoproteins, and antibodies that target it are an independent correlate of protection. However, our current understanding of NA antigenicity is incomplete. Here, in this work, we describe human monoclonal antibodies (mAbs) from a patient with a pandemic H1N1 virus infection in 2009. Two mAbs exhibited broad reactivity and inhibited NA enzyme activity of seasonal H1N1 viruses circulating before and after 2009, as well as viruses with avian or swine N1s. The mAbs provided robust protection from lethal challenge with human H1N1 and avian H5N1 viruses in mice, and both target an epitope on the lateral face of NA. In summary, we identified two broadly protective NA antibodies that share a novel epitope, inhibited NA activity, and provide protection against virus challenge in mice. Our work reaffirms that NA should be included as a target in future broadly protective or universal influenza virus vaccines.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Sulfides mediate the migration of nanoparticle mass out of nanocomposite plastics and into aqueous environments

We show that inorganic sulfides strongly influence transfer (migration) of nanoparticle mass out of polymer nanocomposites (PNCs) and into aqueous environments. We first manufactured two families of PNCs: one incorporating silver nanoparticles (AgNPs) and one incorporating CdSe quantum dots (QDs). Then, we assessed migration out of these PNCs and into aqueous media containing Na 2 S at concentrations ranging from 0 to 10 -4 M. Results show that Na 2 S strongly suppressed migration of Ag from AgNP-based PNCs: the migration into water spiked with 10 -6 M Na 2 S was 79% less than migration into water without Na 2 S, and no migration was detected (LOD ≈ 0.01 ng/cm 2 ) in water spiked with Na 2 S at 10 -5 M or 10 -4 M. With CdSe QD-based PNCs, Na 2 S suppressed Cd migration but enhanced Se migration, resulting in only a small net effect on the total QD migration but a large shift of the leachate composition (from favoring Cd by an average of 5.8 to 1 in pure water to favoring Se 9.4 to 1 when Na 2 S was present at 10 -4 M). These results show that common inorganic substances like sulfides may play a strong role in determining the environmental fate of polymer-dispersed nanoparticles and imply that migration tests conducted in purified water may not always accurately reflect migration into real environments.

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

A new high voltage alluaudite sodium battery insertion material

Large-scale stationary storage forms a key sector that can be economically served by sodium-ion batteries. In realizing practical sodium-ion batteries, discovery and development of novel cathodes is essential. In this spirit, alluaudite-type Na 2 Fe 2 (SO 4 ) 3 was reported in 2014 to have the highest Fe 3+ /Fe 2+ redox potential (~3.8 V vs. Na). This finding led to reports on various PO4 3– and SO4 2– based alluaudite compounds exhibiting high energy densities. In 2017, MoO 4 2– based alluaudite, Na 2.67 Mn 1.67 (MoO 4 ) 3 , was found as a 3.45 V cathode material. Exploring molybdenum chemistry further, this work reports alluaudite type Na 3.36 Co 1.32 (MoO 4 ) 3 (NCMo) as a novel versatile electroactive cathode for Li-ion and Na-ion batteries. It was synthesized by a wet solution-combustion route with a restricted annealing duration of 1 min at 600 °C. Calorimetric study revealed the formation enthalpy from component oxides (ΔH° f,ox = –575.49 ± 7.75 kJ/mol) to be highly exothermic. Unlike the sulfate class of alluaudites, this material is highly stable in air and moisture (ΔH ds = 537.42 ± 0.78 kJ/mol). Having an ionic conductivity of 6.065 × 10 –8 S/cm (at 50 °C), it offers a pseudo two-dimensional Na + migration pathway. Without any material optimization, NCMo was found to work as a high-voltage insertion cathode (ca. 4.0 V vs. Na/Na + and 4.1 V vs. Li/Li + ) in sync with theoretically predicted potential of 3.98 V (vs. Na/Na + ). Ex-situ X-ray diffraction and photoelectron spectroscopy studies revealed the occurrence of solid-solution redox mechanism solely involving Co 3+ /Co 2+ redox centre. Finally, it benchmarks Na 3.36 Co 1.32 (MoO 4 ) 3 as a novel electrochemically active Mo-based alluaudite-type polyanionic cathode insertion material.

25 ENERGY STORAGE↗
DOE OSTI2025

Controlling Interlayer Disorder Toward Reversible Phase Transition in a Layered Sodium Manganese Oxide Cathode

Sodium manganese oxides are promising Na-ion battery cathodes but they suffer from irreversible phase transitions during electrochemical reactions. Most strategies to date have aimed to suppress the phase transitions by stabilizing their layered structures through limiting the content of extractable Na + . Here, we conversely increase atomic disorder in the Na-birnessite, a layered sodium manganese oxide, and thereby modulate its phase transition behavior toward improved electrochemical reversibility. Our study reveals that Mn vacancies and Mn migrated into the interlayer affect interlayer local environment of Na + and water molecules consequently enhancing Na + mobility. We observe better capacity retention for disordered “D-Na-birnessite”, which undergoes a reversible phase transition from the birnessite-type structure to an O′3-type α-Na x MnO 2 -like structure through another intermediate metastable birnessite-type phase. In conclusion, this research highlights the positive effects of atomic disorder to regulate phase transition routes for achieving superior electrochemical reversibility, finally paving the way to overcoming the limits of layered oxide cathodes.

Kang, Seongkoo [Korea Univ., Seoul, (Korea, Republ↗
DOE OSTI2025

Non-fluorinated electrolyte for high-voltage anode-free sodium metal battery

Abundant sodium (Na) batteries are a sustainable alternative to resource-constrained lithium-ion batteries, offering huge cost advantages. However, developing high-voltage anode-free sodium metal batteries (SMBs) to narrow the energy density gap with lithium-ion batteries is hindered by a critical challenge: existing electrolytes cannot simultaneously achieve ultra-high Na coulombic efficiency and anodic stability. Here, in this study, we present a rationally designed non-fluorinated electrolyte (1.0 M NaPF 6 in 1,2-diethoxyethane/1,2-di-tert-butoxyethane) to address this key limitation, achieving Na coulombic efficiency of >99.95% and anodic stability of >4.8 V. For coin cells (2.0 mAh cm −2 , N/P = 1.7), our electrolyte design enables 4.0 V Na | |Na 3 V 2 (PO 4 ) 3 (NVP) at 5 C and 4.3 V Na | |NaNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) at 0.3 C for 5,000 and 500 cycles with a capacity retention >80%. Remarkably, the 50 mAh anode-free pouch cells 4.0 V Al | |NVP and 4.3 V Al | |NMC622 also achieve 500 and 300 cycles (retention >75%) with a specific energy of >360 Wh kg (electrode) −1 . This work focuses on electrolyte optimization and conceptual advances, whereas critical aspects such as safety, large-scale manufacturability and practical feasibility of SMBs require further investigation. The electrolyte design using non-fluorinated solvents enhances the anodic stability without sacrificing Na efficiency, laying groundwork for advancing low-cost, high-energy SMBs and supporting the transition to sustainable battery technologies.

25 ENERGY STORAGE↗
DOE OSTI2023

Crystallographic Characterization of Sodium Ions in a Bacterial Leucine/Sodium Symporter

Na + is the most abundant ion in living organisms and plays essential roles in regulating nutrient uptake, muscle contraction, and neurotransmission. The identification of Na + in protein structures is crucial for gaining a deeper understanding of protein function in a physiological context. LeuT, a bacterial homolog of the neurotransmitter:sodium symporter family, uses the Na + gradient to power the uptake of amino acids into cells and has been used as a paradigm for the study of Na + -dependent transport systems. We have devised a low-energy multi-crystal approach for characterizing low-Z (Z ≤ 20) anomalous scattering ions such as Na + , Mg 2+ , K + , and Ca 2+ by combining Bijvoet-difference Fourier syntheses for ion detection and f” refinements for ion speciation. Using the approach, we experimentally identify two Na + bound near the central leucine binding site in LeuT. Using LeuT microcrystals, we also demonstrate that Na + may be depleted to study conformational changes in the LeuT transport cycle.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Composite Membrane for Sodium Polysulfide Hybrid Redox Flow Batteries

Non-aqueous redox flow batteries (NARFBs) using earth-abundant materials, such as sodium and sulfur, are promising long-duration energy storage technologies. NARFBs utilize organic solvents, which enable higher operating voltages and potentially higher energy densities compared with their aqueous counterparts. Despite exciting progress throughout the past decade, the lack of low-cost membranes with adequate ionic conductivity and selectivity remains as one of the major bottlenecks of NARFBs. Here, we developed a composite membrane composed of a thin (<25 µm) Na+-Nafion coating on a porous polypropylene scaffold. The composite membrane significantly improves the electrochemical stability of Na + -Nafion against sodium metal, exhibiting stable Na symmetric cell performance for over 2300 h, while Na + -Nafion shorted by 445 h. Additionally, the composite membrane demonstrates a higher room temperature storage modulus than the porous polypropylene scaffold and Na + -Nafion separately while maintaining high Na + conductivity (0.24 mS/cm at 20 °C). Our method shows that a composite membrane utilizing Na + -Nafion is a promising approach for sodium-based hybrid redox flow batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Highly efficient interface stabilization for ambient-temperature quasi-solid-state sodium metal batteries

Solid-state sodium (Na) batteries (SSSBs) using sulfide-based solid electrolytes (SSEs) hold tremendous promise due to their high theoretical specific capacity, enhanced safety and abundant resources. However, detrimental interfacial issues between SSEs and Na metal present a major challenge to the advancement of sulfide-based SSSBs. To address interfacial issues, we demonstrate an efficient approach by incorporating an ionic liquid electrolyte ((PYR/Na)TFSI) as interlayer to stabilize the Na metal/SSE interface. The presence of the (PYR/Na)TFSI interlayer enables the formation of a stable solid electrolyte interphase (SEI) to prevent the harmful reactions and inhibit Na dendrites. Combination of ab initio molecular dynamics simulations and X-ray photoelectron spectroscopy revealed that this stable SEI is largely composed of reduced products of TFSI -, such as NaF and CF 3 . As a result, the symmetric cells exhibited stable Na plating/striping cycling for 300 h at 0.1 mA cm -2 . In addition, FeS2||Na quasi-solid-state batteries delivered an impressive specific capacity of over 300 mAh g -1 under the current density of 20 mA g -1 at room temperature. Under a higher current density (100 mA g -1 ), such batteries performed with long-term cycling stability and maintained a specific capacity of around 103 mAh g -1 after 330 cycles. This work demonstrates the novel perspective of using an ionic liquid interlayer to address interfacial issues, contributing to the advancement of high-performance SSSBs for the next-generation energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Entropy-Tailored Fast-Charging Sodium Layered Cathodes

O3-type layered transition metal (TM) oxides are widely used as cathode materials for Na-ion batteries due to their high energy density potential, enabled by the state of charge (SoC)-dependent transition from octahedral (O-type) to prismatic (P-type) structures during Na-ion (de)sodiation. However, the O–P transition is often criticized for compromising the Na-ion mobility and limiting the cycle life. Herein, we reveal the intrinsic correlation between O–P transitions, oxygen behaviors, and Na-ion kinetics. We demonstrate that a compositionally versatile, entropy-tailored approach can promote preferred transitions (characterized by large lattice parameter deviations in the O-type region and rapid O–P biphasic reactions), enhancing Na-ion migration, as revealed by in situ high-energy synchrotron X-ray diffraction (HEXRD). Additionally, irreversible oxygen loss at high SoC is effectively mitigated, while TM migration and surface reconstruction are greatly suppressed, further accelerating Na-ion transport and stabilizing the structure, as confirmed by X-ray absorption spectroscopy (XAS) and theoretical analyses. The result is an exceptionally high rate capability of 88.7 mAh g –1 at 20 C (2.4 A g –1 ) with a superior normalized retention of 72.6%, accompanied by a prolonged lifetime with 74.3% retention after 1000 cycles. In conclusion, this work advances the understanding of the chemistry–property relationships in O3-type layered cathodes and broadens the prospects for fabricating high-power-density electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHg2 by Materials Project

NaHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Na is bonded to two equivalent Na and twelve equivalent Hg atoms to form a mixture of distorted corner, edge, and face-sharing NaNa2Hg12 cuboctahedra. Both Na–Na bond lengths are 3.35 Å. All Na–Hg bond lengths are 3.44 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Na and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnGaF7 by Materials Project

Na2ZnGaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.44–2.84 Å. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent GaF6 octahedra, edges with two equivalent GaF6 octahedra, and edges with four ZnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–F bond distances ranging from 2.23–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.88 Å. In the fourth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids, edges with two equivalent ZnF6 octahedra, and edges with four GaF6 octahedra. There are a spread of Na–F bond distances ranging from 2.42–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.89 Å. In the sixth Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with two GaF6 octahedra, an edgeedge with one NaF8 hexagonal bipyramid, edges with two equivalent GaF6 octahedra, and edges with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Na–F bond distances ranging from 2.19–2.86 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four GaF6 octahedra, and edges with four NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Zn–F bond distances ranging from 2.01–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four GaF6 octahedra, and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Zn–F bond distances ranging from 2.01–2.06 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four ZnF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ga–F bond distances ranging from 1.91–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four ZnF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Ga–F bond distances ranging from 1.91–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share a cornercorner with one NaF8 hexagonal bipyramid, corners with four ZnF6 octahedra, and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ga–F bond distances ranging from 1.92–1.94 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing FNa3Ga tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ga3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing FNa3Ga tetrahedra. In the fourth F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing FNa3Ga tetrahedra. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Zn2+, and one Ga3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3WN3 by Materials Project

Na3WN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.64 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.71 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and two W6+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa3TiO4 by Materials Project

CsNa3TiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.33 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.53 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three NaO4 tetrahedra, corners with four TiO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three NaO4 tetrahedra, corners with four TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six NaO4 tetrahedra and edges with two NaO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with eight NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. All Ti–O bond lengths are 1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, four Na1+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three Na1+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, three Na1+, and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InSb2 by Materials Project

Na3InSb2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with five NaSb5 trigonal bipyramids, edges with two InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.09–3.19 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.24–3.45 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.35–3.75 Å. In the fourth Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent NaSb4 tetrahedra, corners with six InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.09–3.17 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.23–3.58 Å. In the sixth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three InSb4 tetrahedra, and edges with two equivalent NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.17–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with two NaSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of In–Sb bond distances ranging from 2.91–3.01 Å. In the second In3+ site, In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with two equivalent InSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with five NaSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of In–Sb bond distances ranging from 2.90–2.96 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InP2 by Materials Project

Na3InP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with four NaP4 tetrahedra, corners with four InP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.83–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.94–3.24 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 3.09–3.41 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with six InP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one InP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.97–3.40 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.88–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with two equivalent InP4 tetrahedra, corners with six NaP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with four NaP4 tetrahedra, corners with four InP4 tetrahedra, and edges with two NaP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.63–2.71 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InAs2 by Materials Project

Na3InAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, edges with two InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.91–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.05–3.30 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.17–3.51 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, corners with six InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.90–2.98 Å. In the fifth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with three NaAs4 tetrahedra, edges with three InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.05–3.47 Å. In the sixth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with three NaAs4 tetrahedra, edges with three InAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.97–3.36 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent InAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of In–As bond distances ranging from 2.71–2.77 Å. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of In–As bond distances ranging from 2.73–2.82 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB15 by Materials Project

NaB15 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.50–2.88 Å. There are six inequivalent B sites. In the first B site, B is bonded in a distorted rectangular see-saw-like geometry to four B atoms. There is two shorter (1.60 Å) and two longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.76–2.08 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the fourth B site, B is bonded in a 4-coordinate geometry to one Na and five B atoms. There is two shorter (1.72 Å) and one longer (2.16 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.88 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗