Materials Data on Al17(NO7)3 by Materials Project

Abstract

Al17(NO7)3 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.77 Å) and two longer (1.83 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the third Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. The Al–N bond length is 1.82 Å. There is one shorter (1.79 Å) and two longer (1.85 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the sixth Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.83–1.87 Å. In the seventh Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.92–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the ninth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. In the tenth Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. The Al–N bond length is 1.83 Å. There are a spread of Al–O bond distances ranging from 1.85–1.88 Å. In the eleventh Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlNO3 tetrahedra and edges with five AlNO5 octahedra. The Al–N bond length is 1.94 Å. There are a spread of Al–O bond distances ranging from 1.87–2.13 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. In the thirteenth Al3+ site, Al3+ is bonded to two N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six AlO4 tetrahedra and edges with six AlNO5 octahedra. There is one shorter (1.90 Å) and one longer (1.91 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.96–2.02 Å. In the fourteenth Al3+ site, Al3+ is bonded to two N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six AlNO3 tetrahedra and edges with six AlNO5 octahedra. There is one shorter (1.90 Å) and one longer (1.91 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.92–2.01 Å. In the fifteenth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the seventeenth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third N3- site, N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.