Materials Data on Na4Zr(SiO3)6 by Materials Project

Abstract

Na4Zr(SiO3)6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.98 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.91 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.99 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.89 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.74 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 2.09–2.14 Å. There are six 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 ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Na and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two 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 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na and one Si atom.