Growth, Structure, and Properties of a Multifunctional Crystal Pr2CaB10O19.

A new praseodymium-based borate crystal Pr2CaB10O19 (PCB) has been grown through the high temperature solution method. PCB crystallizes in monoclinic space group C2 with unit cell parameters of a = 10.9475(10) Å, b = 6.5343(7) Å, c = 9.0336(8) Å, β = 91.652(3)°, and Z = 2, in which B5O12 groups and PrO10 and CaO8 polyhedra constitute the three-dimensional framework. PCB exhibits a similar second harmonic response intensity to that of La2CaB10O19 and an intense orange fluorescence emission with a long fluorescence lifetime at about 610 nm excited by a xenon lamp light of 466 nm. The band gap, partial density of states, and birefringence have been investigated via theoretical calculations.