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Figure 3
Fragment of the DFT-optimized structures of mimetite-2M, -M and -H (projection along the [110]hex, chex-axis vertical). ELF isosurfaces are reported in yellow and light blue for ELF = 0.96 and ELF = 0.90, respectively. As tetrahedra are shown in light green, Cl atoms in green. Dark-grey and purple spheres represent Pb atoms residing at Pb2 and Pb1 crystallographic sites, respectively.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 78| Part 4| August 2022| Pages 618-626
https://doi.org/10.1107/S2052520622006254
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