Fapbi3 Cif File

The stability of the perovskite structure is governed by the Goldschmidt Tolerance Factor ($t$): $$ t = \fracr_A + r_X\sqrt2(r_B + r_X) $$ For FAPbI$_3$:

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Below is a representative snippet of the atom site coordinates for a perfectly cubic cap F cap A cap P b cap I sub 3 The stability of the perovskite structure is governed

Depending on the phase you are modeling, the parameters in the CIF will differ significantly: -Phase (Black Cubic): This is the high-performance phase used in solar cells. Space Group: (No. 221). Lattice Parameter ( Approximately Structure: Corner-sharing cap P b cap I sub 6 octahedra with disordered cap F cap A raised to the positive power cations at the center. -Phase (Yellow Hexagonal): The thermodynamically stable phase at room temperature. Space Group: cap P 6 sub 3 m c (No. 186). Structure: Face-sharing cap P b cap I sub 6 octahedra linked into chains. 2. Verified Sources for CIF Files Verified Sources for CIF Files