Ab initio structure determination of new compound Ba3(BO3)(PO4)

Abstract

The crystal structure of new compound Ba3BPO7 was determined by ab initio method from high-resolution conventional X-ray powder diffraction data. The Rietveld refinement converged to Rp=5.92%, Rwp=8.87%, Rexp=5.00% with the following details: Hexagonal, space group P63mc, a=5.4898 (1)Å, c=14.7551(1)Å, Z=2. The basic unit of the structure is the [BaO10]–[BO3]–[PO4] polar polyhedra-chain composed of Ba1–B–P–O cluster. These chains, running along c-axis, stack in a HCP mode to build the whole structure with triangular prism channels. The channels are parallel to c-axis too, in which Ba2 and Ba3 are located.