Bi3(PO4)O3, the Simplest Bismuth(III) Oxophosphate: Synthesis, IR Spectroscopy, Crystal Structure, and Structural Complexity.

The bismuth(III) oxophosphate Bi3(PO4)O3 was obtained by hydrothermal synthesis. The unit cell has a = 5.6840(6) Å, b = 7.0334(7) Å, c = 9.1578(9) Å, α = 78.958(2)°, β = 77.858(2)°, γ = 68.992(2)°, V = 331.41(6) Å3, space group P1̅, and Z = 2. The crystal chemical formula that reflects the presence of oxo-centered tetrahedra and triangles is 2D[OIIIOIV2Bi3](PO4). The crystal structure contains [O3Bi3]3+∞∞-heteropolyhedral corrugated layers parallel to (001), which alternate along [001] with isolated (PO4) tetrahedra. The structural complexity parameters are v = 22 atoms, IG = 3.459 bits/atoms, and IG,total = 76.107 bits/unit cell, and thus Bi3(PO4)O3 is the simplest pure bismuth(III) oxophosphate.