Synthesis, crystal structure and properties of a new lead calcium diborate

Single crystals of a novel lead calcium borate, PbCaB2O5, have been successfully grown by spontaneous crystallization method for the first time. The single-crystal X-ray structural analysis showed that PbCaB2O5 crystallizes in the triclinic space group P  1¯ with a = 3.6736(6) Å, b = 6.5363(11) Å, c = 9.7585(17) Å, α = 100.504(2)°, β = 90.752(2)°, γ = 91.627(2)°, and Z = 2. The crystal structure consists of isolated B2O5 units, PbO5 and Pb/CaO7 polyhedra. Spectrum properties of PbCaB2O5 were reported.

The Pb–O chains and Pb(2)/Ca–O layers are vertex-connected by O atoms and isolated B2O5 is located in the space. As illustrated in Figure, isolated B2O5 units, Pb(1)O5 and Pb(2)/Ca–O7 polyhedra form a three-dimensional network.Figure optionsDownload as PowerPoint slideHighlights
► The structure of PbCaB2O5 is determined by single-crystal XRD for the first time.
► The Pb–O chains and Pb(2)/Ca–O layers are vertex-connected by O atoms and isolated B2O5 is located in the space.
► Pb2+ cations have second-order Jahn Teller.