Materials Data on Na5Y2(SiO4)6 by Materials Project

Abstract

Na5Y2(Si3O11)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one Na5Y2(Si3O11)2 framework. In the Na5Y2(Si3O11)2 framework, there are three inequivalent Na sites. In the first 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 2.31–2.69 Å. In the second 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 2.36–2.75 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.34 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 corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Y, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Y, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Y, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the eighth O site, O is bonded to two Na, one Y, and one Si atom to form distorted corner-sharing ONa2YSi tetrahedra. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Y, and one Si atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.