Materials Data on NaLiAl4(SiO6)2 by Materials Project

Abstract

NaLiAl4(SiO6)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.54–2.66 Å. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.29 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.92 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two AlO6 octahedra, corners with three equivalent NaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two AlO6 octahedra, corners with three equivalent NaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are two 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 LiO6 octahedra, corners with two AlO6 octahedra, corners with three equivalent NaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two AlO6 octahedra, corners with three equivalent NaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Al, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Al, and one O atom. The O–O bond length is 1.58 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Al atoms. In the eighth O site, O is bonded in a distorted trigonal pyramidal geometry to one Li and three Al atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Al, and one O atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom.