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Supertetrahedral polyanionic network in the first lithium phosphidoindate Li₃InP₂ - structural similarity to Li₂SiP₂ and Li₂GeP₂ and dissimilarity to Li₃AlP₂ and Li₃GaP₂.

ABSTRACT: Phosphide-based materials have been investigated as promising candidates for solid electrolytes, among which the recently reported Li₉AlP₄ displays an ionic conductivity of 3 mS cm^-1. While the phases Li-Al-P and Li-Ga-P have already been investigated, no ternary indium-based phosphide has been reported up to now. Here, we describe the synthesis and characterization of the first lithium phosphidoindate Li₃InP₂, which is easily accessible via ball milling of the elements and subsequent annealing. Li₃InP₂ crystallizes in the tetragonal space group I4₁/acd with lattice parameters of a = 12.0007(2) and c = 23.917(5) Å, featuring a supertetrahedral polyanionic framework of interconnected InP₄ tetrahedra. All lithium atoms occupy tetrahedral voids with no partial occupation. Remarkably, Li₃InP₂ is not isotypic to the previously reported homologues Li₃AlP₂ and Li₃GaP₂, which both crystallize in the space group Cmce and feature 2D layers of connected tetrahedra but no supertetrahedral framework. DFT computations support the observed stability of Li₃InP₂. A detailed geometrical analysis leads to a more general insight into the structural factors governing lithium ion mobility in phosphide-based materials: in the non-ionic conducting Li₃InP₂ the Li ions exclusively occupy tetrahedral voids in the distorted close packing of P atoms, whereas partially filled octahedral voids are present in the moderate ionic conductors Li₂SiP₂ and Li₂GeP₂.

SUBMITTER: Restle TMF

PROVIDER: S-EPMC8179136 | biostudies-literature |

REPOSITORIES: biostudies-literature

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