Fapbi3 Cif File //free\\ -

For studying the α → δ phase transition, you need two CIFs:

In cubic α-phase at room temperature, the formamidinium cation is dynamically disordered. High-quality CIFs will show the carbon and nitrogen atoms split across two or four orientations with partial occupancy (e.g., 0.25 or 0.5). If your CIF shows 100% occupancy at a single position, the FA molecule is artificially frozen—unsuitable for finite-temperature MD. fapbi3 cif file

– Bond lengths and angles are within normal ranges for the functional groups present (e.g., C=O ≈ 1.23 Å, C–C aromatic ≈ 1.39 Å). The slightly elongated C–N bond (1.36 Å) suggests partial double‑bond character, consistent with resonance in the imidazole ring. For studying the α → δ phase transition,

Depending on your software, you need to convert the CIF: – Bond lengths and angles are within normal

At room temperature, FAPbI3 naturally reverts to the thermodynamically stable -phase, or "yellow phase". : P63mccap P 6 sub 3 m c (hexagonal). Structure : Face-sharing PbI6cap P b cap I sub 6 octahedra forming chains.