Materials Data on Na5Zr2Si6ClO20 by Materials Project

Abstract

Na5Zr2Si6O20Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. The Na–Cl bond length is 2.99 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent O and two equivalent Cl atoms. All Na–O bond lengths are 2.32 Å. Both Na–Cl bond lengths are 3.33 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. 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 equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.63 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 and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six 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 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. Cl is bonded to six Na atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.