Materials Data on Na6Zr2Si4O17 by Materials Project

Abstract

Na6Zr2Si4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six SiO5 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with six equivalent SiO5 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.04 Å) and four longer (2.21 Å) Zr–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to five O atoms to form distorted SiO5 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZrO6 octahedra, and a cornercorner with one SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Si–O bond distances ranging from 1.64–2.26 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom.