A new hybrid bismuth chloride semiconductor (C<sub>5</sub>H<sub>7</sub>BrN<sub>3</sub>)<sub>6</sub>(BiCl<sub>5</sub>)<sub>3</sub>: powder XRD, optical properties, and DFT investigation.
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ABSTRACT: In this work, we report the synthesis and characterization of the new hybrid inorganic-organic compound (C5H7BrN3)6(BiCl5)3, which crystallizes in the triclinic space group P̄1. The crystal structure, determined from X-ray powder diffraction, reveals an asymmetric unit built from one [Bi2Cl10]4- dimer, one independent [BiCl5]2- anion, and six neutral 2,3-diamino-5-bromopyridinium molecules. This arrangement highlights the coexistence of distinct bismuth chloride units stabilized by an extensive network of hydrogen bonding and electrostatic interactions with the organic moieties. Density Functional Theory (DFT) calculations performed at the B3LYP/LANL2DZ level prov
SUBMITTER: Jridi C
PROVIDER: S-EPMC12857539 | biostudies-literature | 2026 Jan
REPOSITORIES: biostudies-literature
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