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Crystal Structure and Sodium Disorder of High- temperature Polymorph β-Na3PS4

Abstract

Solid sodium conductors are of great interest as electrolytes for all-solid sodium battery and also for sodium-sulphur battery. Here we provide dynamic structures of crystalline Na3PS4 by high- temperature powder X-ray diffraction (XRD) and molecular dynamics (MD) simulations. At room temperature, Na3PS4 adopts a tetragonal structure: α-Na3PS4. [Jansen and Henseler, J. Solid State Chem., 1992, 99(1), 110] α-Na3PS4 transforms to a cubic superionic phase β-Na3PS4 at ca. 530 K, but its detailed structure has not been solved so far. Overall structure of β-Na3PS4 is understood as Tl3VS4-type with characteristic spreading of Na distribution, reflecting the dynamic motion of Na. The α to β structural transition involves expansion of bottlenecks of the Na migration especially along the tetragonal c axis, and enables three-dimensional ionic transport.

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Publication details

The article was received on 22 Sep 2017, accepted on 13 Nov 2017 and first published on 13 Nov 2017


Article type: Paper
DOI: 10.1039/C7TA08391B
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    Crystal Structure and Sodium Disorder of High- temperature Polymorph β-Na3PS4

    S. Nishimura, N. Tanibata, A. Hayashi, M. Tatsumisago and A. Yamada, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA08391B

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