LiSi₃As₆and Li₂SiAs₂with flexible SiAs₂polyanions: synthesis, structure, bonding, and ionic conductivity

Abstract

Two novel ternary phases, LiSi3As6 and Li2SiAs2, have been synthesized and characterized.

Crystal Structure and Properties of Layered Pnictides BaCuSi2Pn3 (Pn = P, As)

“…Alternatively, the incorporation of Li into the interlayer space of GeAs and SiAs resulted in the structural rearrangements of the layers to accommodate the cation charge . A further increase of the Li content resulted in complete rearrangement of the structure into three-dimensional frameworks, as in the case of Li 2 SiAs 2 /Li 2 SiP 2 structures. , For tin pnictides, the incorporation of A = Li or Na resulted in the ASn 2 Pn 2 compounds with thinner tin pnictogen layers of similar motifs as in binary tin pnictides. − NaSn 2 Pn 2 also exhibits superconducting properties. The flexibility of the tetrel pnictide framework alludes to the wide range of bonding capabilities in these materials.…”

Uncovering a Vital Band Gap Mechanism of Pnictides

“…Whereas, the ELF maxima of P atoms toward A cations (A = Ca, Na, K, and Cs) become dispersive with larger parallel‐spin pair probability volume indicates nonbonding electron pairs behavior, and ELF distribution around the A site cations (Figure 3c,d and Figures S4 and S5, Supporting Information) is almost spherical which is typical for nondirected electrostatic interactions between A cations and anions. [ 15 ] Usually, the electronic structure of compounds determine their physical properties. Accordingly, their differential electronic states might cause distinguishing band gap.…”

Li3As and Li3P revisited: DFT modelling on phase stability and ion conductivity

“…In 2020 Li 2 SiAs 2 , a new ternary arsenide showing lithium-ion conductivity was reported. [14] The ionic conductivity of Li 2 SiAs 2 is significantly higher than for the well characterized lighter homologues Li 2 SiP 2 and Li 2 SiN 2 . [15,16] We synthesized Li 3 P and Li 3 As from the elements and investigated the samples by thermal analysis, temperature dependent X-ray powder diffraction (XRPD) experiments, impedance spectroscopy and density functional theory (DFT) modeling.…”

“…More and more complex structures and their different ion conductivities were studied. In 2020 Li 2 SiAs 2 , a new ternary arsenide showing lithium‐ion conductivity was reported [14] . The ionic conductivity of Li 2 SiAs 2 is significantly higher than for the well characterized lighter homologues Li 2 SiP 2 and Li 2 SiN 2 [15,16] .…”