Fig. 2: Crystal structures, chemical phase diagrams, and electronic structures of PipZnBr4 and PipZnCl4. | Nature Communications

Fig. 2: Crystal structures, chemical phase diagrams, and electronic structures of PipZnBr4 and PipZnCl4.

From: Zinc-based metal halide electrolytes for all-solid-state zinc-metal batteries

Fig. 2: Crystal structures, chemical phase diagrams, and electronic structures of PipZnBr4 and PipZnCl4.

a, c Primitive cells of (a) PipZnBr4 and (c) PipZnCl4. b, d Chemical phase diagrams of (b) PipZnBr4 and (d) PipZnCl4. e–l Calculated (e, i) band structure, (f, j) total and projected DOSs, local charge density at (g, k) CBM and (h, l) VBM of PipZnBr4 and PipZnCl4, respectively. The zero in band structures and DOSs is denoted as the VBM. The insets in (f and j) represent projected DOSs which have been enlarged by 10 times for clearer indication of their orbital contributions. The isosurfaces of local charge density are all set to 0.001 e Bohr−3.

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