Materials Data on Al11NO15 by Materials Project

Abstract

Al11O15N is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven 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 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. 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 51–61°. 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 49–60°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. In the fourth 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 is two shorter (1.77 Å) and two longer (1.86 Å) Al–O bond length. In the fifth 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 AlNO5 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.94–1.98 Å. In the sixth 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 1.87–2.08 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 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 1.83–2.03 Å. In the ninth 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 1.82–2.03 Å. In the tenth 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 AlNO5 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.91–1.97 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four 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 distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four 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 distorted trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted 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 rectangular see-saw-like geometry to four Al3+ atoms.