Materials Data on LiAl3Si9(N7O)2 by Materials Project

Abstract

LiAl3Si9(N7O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to six N3- and one O2- atom. There are a spread of Li–N bond distances ranging from 2.08–2.73 Å. The Li–O bond length is 2.76 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There is one shorter (1.82 Å) and one longer (1.83 Å) Al–N bond length. There is one shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one AlN2O2 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.87 Å. The Al–O bond length is 1.88 Å. In the third Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one AlN2O2 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.87 Å. The Al–O bond length is 1.87 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with four AlN2O2 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. The Si–O bond length is 1.74 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN2O2 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three AlN2O2 tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.73 Å) and one longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN2O2 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four AlN2O2 tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. There are fourteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a tetrahedral geometry to one Li1+, one Al3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Al3+, and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Li1+ and three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and two Si4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the tenth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Li1+ and three Si4+ atoms. In the eleventh N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, two Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom.