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.

The structure of the PbBiBO4 compound is consisting of BiO6 octahedra (purple polyhedron), PbO4 units and BO3 triangles (red polyhedron). The BiO6 octahedra are connected by the BO3 trigonal groups and PbO4 tetrahedra groups through sharing oxygen atoms along the b-axis to form the three dimensional network structures.Figure optionsDownload as PowerPoint slideHighlights
► A new phase of the compound, PbBiBO4, is reported in this paper.
► It crystallizes in orthorhombic space group Cmca with lattice constants a = 10.782(3) Å, b = 10.502(3) Å, c = 7.477(2) Å, Z = 8.
► The material exhibits a three-dimensional structure consisting of BiO6 octahedra, PbO4 tetrahedra and BO3 triangles.
► The UV–Vis–NIR Diffuse-Reflectance spectrum shows that the ultraviolet cutoff edge for the PbBiBO4 is about 310 nm.