Bismuth zinc vanadate, BiZn2VO6: New crystal structure type and electronic structure

•Structure solution from PXRD data by repeated minimisations from random starting values.•New structure type in the BiM2AO6 (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family.•Electronic structure calculation.

We report a combined experimental and computational study of the crystal structure and electronic properties of bismuth zinc vanadate, BiZn2VO6, known for its visible light photocatalytic activity. The crystal structure has been solved from laboratory powder X-ray diffraction data using the repeated minimisations from random starting values method. BiZn2VO6 adopts a new structure type, based on the following building blocks: corner- and edge-sharing ZnO4 tetrahedra, ZnO6 octahedra and VO4 tetrahedra, and Bi2O12 dimers. It is the only known member of the BiM2AO6 (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family which does not appear to be structurally closely related to others. The electronic structure of BiZn2VO6, calculated by DFT methods, shows that it is an indirect gap semiconductor with a calculated band gap of 1.6 eV, which compares favourably to the experimentally measured value of 2.4 eV.

Graphical abstractThe crystal structure of BiZn2VO6, a new structure type in the BiM2AO6 (M=Mg, Ca, Cd, Cu, Pb, Mn, Zn; A=V, P, As) family.Figure optionsDownload full-size imageDownload as PowerPoint slide