Materials Data on Na2ZrSi3O11 by Materials Project

Abstract

Na2ZrSi3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Zr–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the second O site, O is bonded in a linear geometry to two equivalent Na atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom.