Materials Data on Na3Ga3Si3O16 by Materials Project

Abstract

Na3Ga3Si3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.62 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.86 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent O atoms. All O–O bond lengths are 1.35 Å. In the second O site, O is bonded in a T-shaped geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Si atom.