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DOE OSTI2020

Materials Data on Al17(NO7)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3NO3 by Materials Project

Al3O3N is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first 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 56–61°. The Al–N bond length is 1.83 Å. All Al–O bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlNO5 octahedra. The Al–N bond length is 1.89 Å. There are a spread of Al–O bond distances ranging from 1.95–1.98 Å. In the third Al3+ site, Al3+ is bonded to two equivalent N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlNO5 octahedra. Both Al–N bond lengths are 1.92 Å. There is two shorter (1.98 Å) and two longer (1.99 Å) Al–O bond length. N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are two 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 rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11NO15 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11NO17 by Materials Project

(Al11O17)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two ammonia molecules and one Al11O17 framework. In the Al11O17 framework, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.91 Å. There are five 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 rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(NO6)3 by Materials Project

(AlO8)2(NO3)6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve nitric acid molecules, two oxygen molecules, and four AlO8 clusters. In each AlO8 cluster, Al is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.77–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.69 Å) O–O bond length. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3NO3 by Materials Project

Al3O3N is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. The Al–N bond length is 1.83 Å. All Al–O bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six equivalent AlN2O4 octahedra. All Al–O bond lengths are 1.94 Å. In the third Al3+ site, Al3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form AlN2O4 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlO6 octahedra. Both Al–N bond lengths are 1.91 Å. All Al–O bond lengths are 1.99 Å. N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(NO6)3 by Materials Project

AlO8NO3N2O5O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four nitric acid molecules, four nitrogen pentoxide molecules, and four AlO8 clusters. In each AlO8 cluster, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.72–1.89 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.61 Å) O–O bond length. In the second O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.72 Å) O–O bond length. In the third O site, O is bonded in a distorted water-like geometry to one Al and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the sixth O site, O is bonded in a water-like geometry to two O atoms. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom.

36 MATERIALS SCIENCE↗