Structure and phase transition of GdBO3

The crystal structure and a phase transition of gadolinium orthoborate, GdBO3, were studied by electron diffraction and X-ray powder diffraction. GdBO3 crystallizes in the vaterite structure (LT), in a rhombohedral space group R32 with the lattice constants of a = 6.6357-(2) Å and c = 26.706(1) Å. The structure of the LT phase was derived from the hexagonal YBO3 structure and refined using X-ray powder diffraction data. The structure consists of tetrahedral polyborate group B3O9 9- and the gadolinium atoms, located respectively on the 3-fold screw axis and a general position. The material undergoes a first-order phase transition with a large thermal hysteresis. The high-temperature (HT) phase crystallizes in a calcite related structure with the lattice constants of a = 4.1154(2) and c = 8.592(1) Å, which consists of planer triangular borate group BO3 3-. The observed large thermal hysteresis of the phase transition is mainly caused by a structural change of the borate group, from B3O9 9- in the LT phase to BO3 3- in the HT phase. © 1999 American Chemical Society.