Materials Data on Na3Al3Si3O14 by Materials Project

Abstract

Na3Al3Si3O14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three 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 2.38–2.91 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 2.37–2.90 Å. In the third 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 2.39–2.67 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 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 four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.