Na2Si3O7: an incommensurate structure with crenel-type modulation functions, refined from a twinned crystal

Abstract

The structure of metastable, incommensurately modulated Na2Si3O7 has been determined from single-crystal X-ray diffraction data. In contrast to previous investigations which stated that the compound crystallizes in an orthorhombic space group, this study shows that the compound is monoclinic with a pseudo-orthorhombic cell and is affected by twinning. The structure is described in the (3 + 1)-dimensional superspace. Crenel-type modulation functions are used to account for an aperiodic sequence of right- and left-handed zweier single chains of silicate tetrahedra. The modulation mainly affects one of the two symmetrically independent tetrahedral chains, which are connected to build up [Si3O7]2− layers. Sodium cations are coordinated by five oxygen ligands and provide linkage between adjacent tetrahedral sheets. Distortions of the silicate tetrahedra and crystal chemical relationships of the title compound to sodium and lithium di- and metasilicates are discussed in detail.