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Li 3 As and Li 3 P revisited: DFT modelling on phase stability and ion conductivity
Author(s) -
Wegner Florian,
Kamm Franziska,
Pielnhofer Florian,
Pfitzner Arno
Publication year - 2022
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202100358
Subject(s) - diffraction , conductivity , ion , powder diffraction , phase (matter) , thermal conductivity , thermal stability , electrical resistivity and conductivity , analytical chemistry (journal) , materials science , dielectric spectroscopy , crystal structure , density functional theory , chemistry , crystallography , thermodynamics , computational chemistry , optics , organic chemistry , physics , composite material , electrode , quantum mechanics , electrochemistry
Phase pure Li 3 As and Li 3 P were synthesized from the elements by a high temperature route. Crystal structures were refined from powder X‐ray diffraction data. The title compounds were further characterized by difference thermal analysis, temperature dependent X‐ray powder diffraction and impedance spectroscopy, proving unexpected Li ion conductivity for Li 3 As. High pressure behaviour of the title compounds was modeled via density functional theory, confirming the experimentally reported cubic modifications of Li 3 P and Li 3 As.