Parameter variation in low-quartz between 94 and 298K

The structure of low quartz has been refined at 94, 115, 150, 190, 240 and 298K using Mo Kα intensities up to 2θ = 90° with residuals around 1.25%. The major structural change from 94 to 298K is an increase of the SiOSi angle from 142.69(4) to 143.65(5) corresponding to a rotation by ～0.8° of a rigid SiO₄ tetrahedron around the crystallographic 2-axis through its central Si. The orientations of the principal axes of vibration of Si and O do not change significantly with temperature. The temperature dependence of the mean-square displacement of O along its principal axes follows the Debye formula of thermal motion quite well, while for Si the experimental slopes are significantly less than their calculated values.