Materials Data on Na4Al3Si3ClO16 by Materials Project

Abstract

Na4Al3Si3O16Cl crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.40 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ClO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the third 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 2.37–2.39 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.77 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fourth 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. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four O atoms. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra.