Comments welcome via email: <a href="mailto:natalie@wfu.edu"> 
natalie@wfu.edu. </a><br><br>

<h4> 
Unraveling the electrolyte properties of Na<sub>3</sub>SbS<sub>4</sub> 
through computation and experiment
</h4> <p>
 Larry E. Rush, Jr.,   Zachary D. Hood, and N. A. W. Holzwarth <br />
 <a href="https://link.aps.org/doi/10.1103/PhysRevMaterials.1.075405">
<i>Physical Review Materials</i> <b>1</b> 075405 (2017) </a> &nbsp;
 <a href="./PhysRevMaterials.1.075405.pdf"> (local copy)</a><p>
<p> <hr></p>


Solid-state sodium electrolytes are expected to improve next-generation batteries on the basis of favorable
energy density and reduced cost. Na<sub>3</sub>SbS<sub>4</sub> represents a new solid-state ion conductor with high ionic conductivities
in the mS/cm range. Here, we explore the tetragonal phase of Na<sub>3</sub>SbS<sub>4</sub> and its interface with metallic sodium anode
using a combination of experiments and first-principles calculations. The computed Na-ion vacancy migration
energies of 0.1 eV are smaller than the value inferred from experiment, suggesting that grain boundaries or other
factors dominate the experimental systems. Analysis of symmetric cells of the electrolyte—Na/Na<sub>3</sub>SbS<sub>4</sub>/Na—
show that a conductive solid electrolyte interphase forms. Computer simulations infer that the interface is likely
to be related to Na<sub>3</sub>SbS<sub>3</sub>, 
involving the conversion of the tetrahedral 
SbS<sup>3−</sup><sub>4</sub> ions of the bulk electrolyte into
trigonal pyramidal SbS<sup>3−</sup><sub>3</sub> ions at the interface.

<p>
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