DOI: 10.17188/1742223
title: Materials Data on Na2ZrSi3O11 by Materials Project

description: Na2ZrSi3O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent ZrO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Na–O bond distances ranging from 2.49–2.63 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent ZrO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.50–2.57 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.13 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a water-like geometry to two Na atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms.