Materials Data on Na2Al3Si3HNO12 by Materials Project

Abstract

Na2Al3Si3NHO12 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.69 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 2.30–2.97 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 two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and an edgeedge with one SiHNO2 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.90 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to one N, one H, and two O atoms to form SiHNO2 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. The Si–N bond length is 1.79 Å. The Si–H bond length is 1.49 Å. There is one shorter (1.63 Å) and one longer (1.79 Å) Si–O bond length. 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 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiHNO2 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. N is bonded in a single-bond geometry to one Si atom. H is bonded in a single-bond geometry to one Si atom. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a water-like geometry to one Na and one Al atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Al and two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to 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 distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a water-like geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a water-like geometry to one Na and one Al atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one Al atom.