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All sourcesNASA NTRSDOE OSTI
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 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↗
DOE OSTI2020

Materials Data on AlH18(NO6)3 by Materials Project

AlN2H14O13NO3(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitric acid molecules, eight water molecules, and one AlN2H14O13 framework. In the AlN2H14O13 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. All Al–O bond lengths are 1.89 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–1.91 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Al3Si3(NO6)2 by Materials Project

Nd3Si3Al3O12N2 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Nd–N bond length is 2.67 Å. There are a spread of Nd–O bond distances ranging from 2.26–2.82 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Nd–N bond lengths are 2.51 Å. There are a spread of Nd–O bond distances ranging from 2.33–2.85 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There is two shorter (1.76 Å) and two longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiN2O2 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one SiN2O2 tetrahedra and corners with two equivalent AlO4 tetrahedra. The Si–N bond length is 1.69 Å. There is one shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiNO3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Si–N bond lengths are 1.73 Å. Both Si–O bond lengths are 1.68 Å. N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlH22C10(NO6)2 by Materials Project

NaAlC7H13(NO6)2CH2CH3CH4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen carbon molecule, one methane molecule, one methane molecule, and one NaAlC7H13(NO6)2 cluster. In the NaAlC7H13(NO6)2 cluster, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.49 Å. Al3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) Al–O bond length. There are seven inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a distorted trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.05 Å. There are one shorter (0.84 Å) and one longer (1.14 Å) C–O bond lengths. In the second C+0.40+ site, C+0.40+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.60 Å. There is one shorter (1.24 Å) and one longer (1.95 Å) C–O bond length. In the third C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.01 Å. There is one shorter (1.68 Å) and one longer (1.89 Å) C–O bond length. In the fourth C+0.40+ site, C+0.40+ is bonded in a distorted single-bond geometry to one H1+ and two O2- atoms. The C–H bond length is 0.81 Å. There is one shorter (1.75 Å) and one longer (1.90 Å) C–O bond length. In the fifth C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.38 Å. There is one shorter (1.19 Å) and one longer (1.86 Å) C–O bond length. In the sixth C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.13 Å. There is one shorter (0.83 Å) and one longer (1.24 Å) C–O bond length. In the seventh C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to two N3- and one H1+ atom. There is one shorter (0.88 Å) and one longer (1.45 Å) C–N bond length. The C–H bond length is 1.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one C+0.40+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.66–1.56 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C+0.40+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.08–1.59 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one C+0.40+ and one O2- atom. The H–O bond length is 1.65 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a bent 150 degrees geometry to one N3- and one O2- atom. The H–O bond length is 1.47 Å. In the tenth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.40 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted L-shaped geometry to two N3- atoms. In the twelfth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one C+0.40+ and one O2- atom. The H–O bond length is 1.59 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C+0.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one C+0.40+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C+0.40+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one C+0.40+ and one H1+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one C+0.40+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.40+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one C+0.40+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C+0.40+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one C+0.40+ and one H1+ atom.

36 MATERIALS SCIENCE↗