Ba₂PO₄I, Sr₂PO₄I, and Pb₂PO₄I – A New Structure Type and Three of Its Representatives

Abstract

The compound Pb 2 PO 4 I was synthesized via a solid state reaction under inert conditions. None of the known structure types of other compounds of the type M 2 (P,V,As,Cr)O 4 (F,Cl,Br,I) provided a similar pattern. Structure solution was carried out by evaluation of an X-ray diffractogram of polycrystalline powder using the methods simulated annealing and difference Fourier. Pb 2 PO 4 I crystallizes in the * Dr. R. Haberkorn 3153 space group P2 1 /c with the lattice parameters a = 9.0451(1) Å, b = 8.7593(1) Å, c = 8.5740(1) Å, and β = 111.128(1)°. The isotypic compounds Sr 2 PO 4 I and Ba 2 PO 4 I were synthesized, too. Their crystallographic structure was refined by Rietveld analysis. The structure of the three compounds is described and discussed.

Managing Lead Leakage in Efficient Perovskite Solar Cells with Phosphate Interlayers

“…3) Step III: the final films after water soaking became pure PbI 2 and Pb 2 PO 4 I for SnO 2 and SnO 2 :Na 3 PO 4 , respectively. [ 44 ]…”

The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X2PO4I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation

“…The electronic structures, refractive indices, and birefringence of X 2 PO 4 I (X = Pb, Sn, Ba, and Sr) were investigated using the density functional theory (DFT) [35] implemented in the PWmat code [36,37]. The calculations were performed using the structures obtained from the ICSD database (Sn 2 PO 4 I [29]: ICSD-113794; Pb 2 PO 4 I [30]: ICSD-427716; Ba 2 PO 4 I [30]: ICSD-427715; Sr 2 PO 4 I [30]: ICSD-427717). The exchange-correlation functional adopts generalized gradient approximation (GGA) [38] of the Perdew-Burke-Ernzerhof (PBE) [39] functional.…”

“…Subsequently, Sn 2 PO 4 I [29] with great optical anisotropy (≥0.664 @ 546 nm) was obtained in non-π-conjugated phosphates, realizing a breakthrough in inorganic compounds regarding birefringence. However, for the isomeric X 2 PO 4 I (X = Pb, Ba, and Sr) [30] series of Sn 2 PO 4 I, only the structure has been reported, and there is still a gap in the studies on its optical properties.…”

Ba2VO4Br

“…The title compound Ba 2 VO 4 Br crystallizes isotypically with chlorspodiosite, Ca 2 PO 4 Cl (Mackay, 1953), despite of different ionic radii and the existence of other structure types with the same general formula (Haberkorn et al, 2014). The crystal structure of Ca 2 PO 4 Cl was published by Greenblatt et al (1967).…”