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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Synthesis and post-heating treatment of inorganic NaF·Na 3 SbS 4 solid electrolytes

Sulfide-type sodium (Na) solid electrolytes (SEs) with halide doping have attracted serious interest due to their high ionic conductivity and great potential in solid-state Na batteries. While other halogens such as Cl, Br, I have been studied to enhance Na-ion transport in sulfide-type SEs, the introduction of fluorine (F) is rarely investigated. Moreover, synthetic parameters such as heating treatment temperatures strongly influence the structure and conductive properties of halide-doped sulfide SEs. Herein, we prepared xNaF·(1-x)Na 3 SbS 4 nanocomposites with varying concentration of F using a low-temperature (150 °C) heating method, and studied the effects of post-heating treatment on structure and conductivity. In-situ neutron diffraction was employed to investigate the structural evolution of X-doped Na 3 SbS 4 (X = F, Cl) during the post-heating treatment and cooling process. In addition, the post-heating treatment at 300 °C leads to increased ionic conductivity of xNaF·(1-x)Na 3 SbS 4 nanocomposites with various F contents. After 300 °C post-heating treatment, 0.2NaF·0.8Na 3 SbS 4 exhibited the highest conductivity of 0.48 mS cm –1 at room temperature. Moreover, improved electrochemical stability was also observed in Na-Sn symmetric cells, specially, with prolonged stable cycling for 300 h and much lower polarization voltage (<0.35 V). Furthermore, this work highlights the importance of post-heating treatment on the structural evolution and its role in exploring new halide-incorporated sulfide-type SEs, promoting the development of inorganic solid-state ionic conductors.

25 ENERGY STORAGE↗
DOE OSTI2021

A stable cathode-solid electrolyte composite for high-voltage, long-cycle-life solid-state sodium-ion batteries

Rechargeable solid-state sodium-ion batteries (SSSBs) hold great promise for safer and more energy-dense energy storage. However, the poor electrochemical stability between current sulfide-based solid electrolytes and high-voltage oxide cathodes has limited their long-term cycling performance and practicality. Here, we report the discovery of the ion conductor Na 3-x Y 1-x Zr x Cl 6 (NYZC) that is both electrochemically stable (up to 3.8 V vs. Na/Na + ) and chemically compatible with oxide cathodes. Its high ionic conductivity of 6.6 × 10 –5 S cm –1 at ambient temperature, several orders of magnitude higher than oxide coatings, is attributed to abundant Na vacancies and cooperative MCl 6 rotation, resulting in an extremely low interfacial impedance. A SSSB comprising a NaCrO 2 + NYZC composite cathode, Na 3 PS 4 electrolyte, and Na-Sn anode exhibits an exceptional first-cycle Coulombic efficiency of 97.1% at room emperature and can cycle over 1000 cycles with 89.3% capacity retention at 40 °C. These findings highlight the immense potential of halides for SSSB applications.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Materials Data on NaSn by Materials Project

NaSn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.42–3.57 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are four shorter (3.37 Å) and two longer (3.47 Å) Na–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to seven Na and three equivalent Sn atoms. There are one shorter (3.03 Å) and two longer (3.05 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn5 by Materials Project

NaSn5 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to twelve Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.11–3.77 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two equivalent Na and three Sn atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Na and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Na and five Sn atoms. All Sn–Sn bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn2 by Materials Project

NaSn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to eight Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.28–3.73 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.26–3.63 Å. In the third Na site, Na is bonded to four Sn atoms to form edge-sharing NaSn4 tetrahedra. There are two shorter (3.16 Å) and two longer (3.18 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.44–3.54 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–3.00 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–2.98 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. The Sn–Sn bond length is 2.88 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sn by Materials Project

Na3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Sn atoms to form distorted NaNa4Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, corners with sixteen NaNa4Sn4 cuboctahedra, edges with four equivalent SnNa12 cuboctahedra, edges with sixteen NaNa4Sn4 cuboctahedra, and faces with six equivalent NaNa4Sn4 cuboctahedra. All Na–Na bond lengths are 3.42 Å. All Na–Sn bond lengths are 3.42 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Sn atoms to form distorted NaNa8Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, corners with twenty NaNa4Sn4 cuboctahedra, edges with sixteen NaNa4Sn4 cuboctahedra, faces with four equivalent NaNa8Sn4 cuboctahedra, and faces with six equivalent SnNa12 cuboctahedra. All Na–Sn bond lengths are 3.46 Å. Sn is bonded to twelve Na atoms to form SnNa12 cuboctahedra that share corners with four equivalent SnNa12 cuboctahedra, corners with twenty-four NaNa4Sn4 cuboctahedra, edges with eight equivalent NaNa4Sn4 cuboctahedra, edges with eight equivalent SnNa12 cuboctahedra, faces with four equivalent SnNa12 cuboctahedra, and faces with six equivalent NaNa8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn3 by Materials Project

NaSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Sn atoms to form a mixture of face and corner-sharing NaSn12 cuboctahedra. There are six shorter (3.36 Å) and six longer (3.47 Å) Na–Sn bond lengths. Sn is bonded in a 4-coordinate geometry to four equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sn by Materials Project

Na2Sn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to four equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.21–3.67 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.36–3.41 Å. Sn is bonded in a 9-coordinate geometry to eight Na and one Sn atom. The Sn–Sn bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Sn12 by Materials Project

Na7Sn12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.22–3.74 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.79 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.24–3.66 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.22–3.58 Å. In the fifth Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.20–3.58 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.20–3.61 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to seven Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.69 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.30–3.67 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.28–3.74 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.30–3.75 Å. In the eleventh Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.36–3.77 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.21–3.64 Å. In the thirteenth Na site, Na is bonded in a 5-coordinate geometry to seven Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.74 Å. In the fourteenth Na site, Na is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.04–3.29 Å. There are twenty-four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Na and two Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Na and two Sn atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.88–2.93 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Na and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.92 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.92–3.03 Å. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to two Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.91–3.01 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the eighth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the ninth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Sn–Sn bond lengths. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Sn–Sn bond lengths. In the eleventh Sn site, Sn is bonded in a 1-coordinate geometry to three Na and four Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the twelfth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Sn–Sn bond lengths. In the thirteenth Sn site, Sn is bonded in a 2-coordinate geometry to four Na and four Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the fourteenth Sn site, Sn is bonded in a 10-coordinate geometry to seven Na and three Sn atoms. There are one shorter (2.98 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the fifteenth Sn site, Sn is bonded in a 2-coordinate geometry to five Na and three Sn atoms. There are one shorter (2.98 Å) and one longer (3.23 Å) Sn–Sn bond lengths. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.91–2.96 Å. In the seventeenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. In the eighteenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. In the nineteenth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the twentieth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. The Sn–Sn bond length is 3.03 Å. In the twenty-first Sn site, Sn is bonded in a 10-coordinate geometry to seven Na and three Sn atoms. In the twenty-second Sn site, Sn is bonded in a 9-coordinate geometry to six Na and three Sn atoms. In the twenty-third Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. In the twenty-fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms.

36 MATERIALS SCIENCE↗