Materials Data on NaSi4O13 by Materials Project

Abstract

NaO4Si4O9 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four NaO4 ribbons oriented in the (1, 0, 0) direction and four Si4O9 sheets oriented in the (0, 0, 1) direction. In each NaO4 ribbon, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the third O site, O is bonded in a single-bond geometry to one Na atom. In each Si4O9 sheet, there are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a single-bond geometry to one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.