Abstract
A new alkali/alkali-earth metal pyrophosphate fluoride Na2Mg2P2O7F2 without the structural disorder in the cuspidine family has been successfully prepared in the sealed system. Na2Mg2P2O7F2 crystallizes in the space group P21/c (No. 14) of the monoclinic crystal system. The structure of Na2Mg2P2O7F2 is shown to be an intricate three-dimensional (3D) framework that consists of the 2D layers [Mg4O12F2]∞ and the 1D chain [Na2O8F3]∞ interlinked by isolated P2O7 groups, which demonstrates the precise coordination environment of cations and the framework in inorganic alkali/alkaline earth metal pyrophosphate fluoride. By comparing with other phosphate structures, we found that the introduction of F is conducive to the consistent arrangement of anionic group P2O7 and enriches the diversity of cationic polyhedra. In addition, first-principle theoretical studies were also carried out to aid the understanding of microstructures, and Na2Mg2P2O7F2 possesses a large band gap (7.1 eV) and has potential applications in the deep ultraviolet region.
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