Crystal structure description of CL-v. (IMAGE)
Caption
(A) A-, B-, and X-sites in the cubic cell, with the edge center (E-site) reserved for interstitial B+ cation. (B) The pseudo-cubic unit cell of the CL-v phase is shown, with the NH4-body[PF6]6 octahedron represented in light cyan. One NH4+-edge is located in the upper (001) plane and the other is in the bottom (001) plane. The E-site on (001) occupied with NH4+ has an occupancy of one-half because of sharing with one adjacent unit in the layered structure. CMD represents chloromethyl DABCO and BMD represents bromomethyl DABCO. Both the B-site and E-site consist of NH4+ ions, differentiated by the color of nitrogen for clarity. (C) The hydrogen bonding environment of the NH4+-edge, surrounded by three PF6− ions, two N-H···N bonds to create a NH4[PF6]3[N]2 translucent red pyramid. The Cl of CMD+ in the adjacent layer forms an N-H···Cl bond with the NH4-edge, resulting in the formation of an NH4+-edge[PF6]3[N]2[Cl] octahedron for stabilization of the NH4+-edge. Only half of CMD+ forms N-H···Cl bonds, hence hydrogen bonded and non-bonded Cl are denoted in different colors. (D) The geometry of two NH4-body[PF6]6 octahedrons with an NH4+-edge ion. Bond lengths in angstroms (Å). (E) View along the 001direction. The unit vectors for NH4+-edge are 11¯0, 130, and 310, with lengths of 11.6, 12.7, and 12.7 Å each. NH4+-edge and Cl atoms are arranged linearly in the11¯0direction and alternatingly in the 11¯0direction. Inset is 9 × 7 × 0.5 mm size hexagonal single crystal of CMD-N-P2. (F) The view is along the NH4+-edge and Cl alignment direction 11¯0. The adjacent layers are held together by N-H···Cl bonds. (G) View along the 010 direction with two layers indicating AB stacking.
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