Materials Data on Na8Nb4Si16O53 by Materials Project

Abstract

Na8Nb4Si16O51O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Na8Nb4Si16O51 framework. In the Na8Nb4Si16O51 framework, there are four inequivalent Na sites. In the first 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 2.39–2.91 Å. In the second 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 2.40–3.02 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 2.40–2.91 Å. In the fourth 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 2.40–2.92 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.81–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.81–2.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a 2-coordinate 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 one Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na, one Si, and one O atom. The O–O bond length is 2.09 Å. In the thirteenth O site, O is bonded in a linear geometry to two Si atoms. In the fourteenth O site, O is bonded in a linear geometry to two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Nb, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one O atom. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Na atoms.