Synthesis, crystal structure and optical properties of a new lead bismuth borate

A new phase of the compound PbBiBO4 has been successfully synthesized via the standard solid-state reaction, and the crystal structure has been determined from X-ray monocrystal diffraction data. It crystallizes in orthorhombic space group Cmca (No. 64) with lattice constants a = 10.782(3) Å, b = 10.502(3) Å, c = 7.477(2) Å, Z = 8. The crystal structure is characterized by a three-dimensional structure consisting of BiO6 octahedra, PbO4 tetrahedra and BO3 triangles. The BiO6 octahedra compose the layers through the O(2) atoms and O(3) atoms along the [1 0 1] direction, which connects the BO3 trigonal groups by sharing the O(3) and two O(1) atoms and links the PbO4 tetrahedra through the O(2) atoms. The UV–Vis–NIR Diffuse-Reflectance spectrum shows that the ultraviolet cutoff edge for the PbBiBO4 crystal is about 310 nm. Functional groups in the sample were identified by Infrared spectrum.