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NaNO 3 , Synchrotron X-ray diffraction at 100 K:  λ  = 0.56Å,  R -3c,  a  = 5.0655(5) Å,  c  = 16.577(3) Å,  V  = 368.4 Å 3 ,  Z  = 6, F(000) = 78e, refinement on | F |. Anharmonic motion of N and O up to the fourth order of a Gram-Charlier expansion and multipoles for all ions were refined.  R  = 0.029,  w  R  = 0.028,  S  2  = 3.539, 369 unique intensities, 41 parameters. Neutron diffraction at 120 K:  λ  = 0.87 Å,  R -3c,  a  = 5.0660(5) Å,  c  = 16.593(3) Å,  V  = 368.8 Å 3 ,  Z  = 6, F(000) = 182.1 fm. Two data sets from two crystals of different sizes have been used, one with 187, the other with 165 unique intensities. Refinement on | F | 2  including weak and negative intensities. Anharmonic motion of N and O up to the fourth order of a Gram-Charlier expansion was refined  R  = 0.112,  w  R  = 0.080,  S  2  = 3.499, 205 unique intensities, 35 parameters. Neutron diffraction at 563 K:  λ  = 0.92 Å,  R -3m,  a  = 5.0889 (5) Å,  c  = 8.868(3) Å,  V  = 204.6 Å 3 ,  Z  = 3, F(000) = 91.05e, refinement on | F | 2  including weak and negative intensities.  R  = 0.031,  w  R  = 0.017,  S  2  = 1.714, 84 unique intensities, 16 refined parameters. At 100 K multipolar expansion of the electron density reveals bonding electrons and a strong deformation of the atoms within the planar NO 3 -group much clearer than at room temperature. At 563 K strongly anharmonic thermal displacement factors are found.

The crystal structures of NaNO 3 at 100 K, 120 K and 563 K