Abstract
(C6H7FN)(4)(Li)(2)(P6O18) (H2O)(6) (I), a new organic cyclohexaphosphate, has been synthesized and grown at room temperature by an acid/base reaction between H6P6O18 and 2-fluoroaniline as an organic template. The crystal structure of (I) was solved by single crystal X-ray diffraction analysis and it was found that the material belongs to triclinic system with space group P-1 and refined R-factor of 0.0520. Adjacent P6O18 rings are connected via corner-sharing by LiO4 tetrahedra, generating anionic [Li2P6O18 center dot H2O](4-) layers parallel to the (a, b) plane. The 2-fluoro-anilinium cations are inserted in the interlayer space and interact with the inorganic framework through N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen-bonding interactions. Additional stabilization is provided by strong N-H center dot center dot center dot F and weak C-H center dot center dot center dot O hydrogen bonds. Hirshfeld surface analysis reveals the nature of intermolecular contacts of the title compound and their enrichment ratio reveals if they are over-represented. The crystal packing is a combination of strong electrostatic attractive interactions and of weaker hydrophobic contacts. The title compound was further characterized by FT-IR and NMR spectroscopies. Crystal symmetry is confirmed by P-31 magic angle spinning NMR and the vibrational absorption bands were identified by infrared spectroscopy. Electrical conductivity was studied using impedance spectroscopy and results showed that the conductivity at 150 degrees C was equal to 4.93 x 10(-4) S cm(-1). It is therefore concluded that (C6H7FN)(4)(Li)(2)(P6O18) (H2O)(6) can be further used in lithium batteries. (C) 2018 Elsevier B.V. All rights reserved.