Synthesis, structure and characterization of a new triphosphate: CsMg2P3O10

摘要

A new phosphate crystal CsMg2P3O10 was grown by molten salt method. The single-crystal X-ray diffraction analysis reveals that this compound crystallizes in orthorhombic space group Pbcn (No.60) with unit cell parameters a = 7.8757(8) angstrom, b = 8.6902(9) angstrom and c = 13.7235(14) angstrom, V = 939.26(17) angstrom(3) . In the structure, the basic building units are the [P3O10] 5 trimers consisted of three PO4 tetrahedra shared the corner oxygen atoms, and the [Mg2O8] dimers composed of two MgO5 hexahedrons linked through edge-sharing. The structure exhibits a novel three-dimensional network, constructed by the [Mg2O8] dimers and [P3O10](5-) trimers, where the Cs+ ions reside in the cavities. Furthermore, some related tests and first-principle calculations were employed for the compound characterization.