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X-ray Structural Investigation on (NH4)3 H(SO4)2 Single Crystal: Nature of H-bonds
- Precise X-ray structural analysis on the single crystal of Triammonium Hydrogen Disulphate (NH4)3H (SO4)2 was carried out to study the structural details and the hydrogen bond (H-bond) character. The structural data so obtained are compared with other isomorphous crystals reported earlier. Room temperature lattice parameters observed are: a= 15.431(3) Å, b = 5.863(4) Å, c = 10.156(2) Å, β = 101.86(3)° and space group is C2/c with Z = 4. Neighbouring sulphate S042 ions are linked together in pairs by a H-bond, O·H···O with Ro-o distance 2.549 A that is slightly larger than the critical H-bond distance showing that the H-bonds are weak. The positions of H-atoms could not be located directly from the structure refinement. However, the Fourier map used to obtain distortion in the electron density distribution around O1 atom shows the H-bond formation. The structural distortion calculated from point charge model using the positional parameters of Sand O atoms reveals that the tetrahedral SO24- is mainly distorted along x-y plane. The statistical disorder or dynamical tunnelling effect in H-atoms could not be identified as the electron density distortion around H-bond is not sufficient to provide double minimum peak.