@article{JRC33556, address = {}, year = {2006}, author = {Geisler T and Popa K and Konings R and Popa A}, abstract = {We have studied the structural evolution of monoclinic BaZr(PO4)2 during heating up to 835K by Raman spectroscopy. In agreement with previous studies we found a first-order phase transition at about 730K during heating while upon cooling the reverse transition occurs at 705 K. However, some disagreement about the crystal structure of the high-temperature polymorph occurs in the literature. While the space group has not yet been determined, the X-ray diffraction pattern of the high-temperature phase has been indexed on either an orthorhombic or a hexagonal unit cell. We found that the number of Raman active internal PO4 vibrational modes decrease from nine to six during the transition. A group theoretical survey through all orthorhombic, trigonal, and hexagonal factor groups revealed that the observed number of vibrations would only be consistent with the Ba and Zr atoms located at a D3d ð¯3mÞ site, the P and two O atoms at a C3v(3m), and six O atoms at a Cs(m) site in the D3d factor group. }, title = {A Raman Spectroscopic Study of the Phase Transistion of BaZr(PO4)2 - Evidence for a Triginal Structure of the High-temperature Polymorph. }, type = {}, url = {}, volume = {179}, number = {}, journal = {JOURNAL OF SOLID STATE CHEMISTRY}, pages = {1490-1496}, issn = {}, publisher = {ELSEVIER SCI LTD}, doi = {10.1016/j.jssc.2006.01.065