Crystal and band structure of K2AlTi(PO4)3 with the langbeinite-type structure

Solid-state reaction of K2CO3, Al2O3, TiO2 and NH4H2PO4 at 1000 degrees C leads to a new dipotassium aluminum titanium phosphate: K2AlTi(PO4)(3). Its Structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the cubic space group P2(1)3 (No. 198) with cell parameters of a=9.76410(10) angstrom and V=930.886(17) angstrom(3). It belongs to the langbeinite [K2Mg2(S O-4)(3)] structure type and its structure features a three-dimensional anionic network of [AlTi(PO4)(3)](2-) interconnected by K+ cations. The elemental analysis, IR spectrum and UV-vis absorption spectrum have been investigated. Additionally, we also make the calculations of band structure and density of states with the density functional theory method for the title compound. (C) 2008 Elsevier B.V. All rights reserved.