Modulated crystal structure of incommensurate low tridymite

Abstract

The incommensurately modulated crystal structure of low SiO2 tridymite was refined based on single-crystal X-ray diffraction data in the superspace group Cc(α0γ)0. The data set consists of 885 main reflections, 1751 first-order, 924 second-order and 119 third-order satellite reflections with I > 3σ(I). The modulation is mainly made up from cooperative twistings of the rigid SiO4 tetrahedra. Two orders of displacement waves are used to describe the modulation of the Si atoms and three orders for the O atoms. The maximal amplitudes are ca 0.6 Å. O atoms bridging pairs of tetrahedra in cis and trans configurations show different positional modulation patterns. The anisotropic displacement parameters (ADPs) are also modulated. A correlation between ADP modulations and positional modulations was found.