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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAlSi5N7O2 by Materials Project

BaAlSi5O2N7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight N3- and three O2- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.40 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. Al3+ is bonded to four N3- and one O2- atom to form distorted AlN4O trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–2.06 Å. The Al–O bond length is 1.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.77 Å) and one longer (1.78 Å) Si–N bond length. The Si–O bond length is 1.75 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.73 Å) and one longer (1.81 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the third Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4O trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. In the fifth Si4+ site, Si4+ is bonded in a see-saw-like geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.74–1.88 Å. The Si–O bond length is 2.00 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N3- atom. The N–N bond length is 1.54 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N3- atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Al3+, and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Al3+, and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAlSi4N5O3 by Materials Project

BaAlSi4O3N5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to five N3- and four equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.04–3.34 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ba–O bond lengths. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with four SiN4 tetrahedra. The Al–N bond length is 1.78 Å. There is one shorter (1.76 Å) and two longer (1.81 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.80 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.62 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl2Si3(NO)4 by Materials Project

BaAl2Si3O4N4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to three N3- and eight O2- atoms. There are two shorter (3.15 Å) and one longer (3.38 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.87–3.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with three SiN3O tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. 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 AlO4 tetrahedra and corners with six SiN3O tetrahedra. There is one shorter (1.85 Å) and two longer (1.86 Å) Al–N bond length. The Al–O bond length is 1.74 Å. There are two 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 three AlO4 tetrahedra and corners with four equivalent SiN3O tetrahedra. There is two shorter (1.73 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three AlO4 tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. The Si–O bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+, one Al3+, and two Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAlSi5N7O2 by Materials Project

BaAlSi5O2N7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to one N3- and one O2- atom. The Ba–N bond length is 2.78 Å. The Ba–O bond length is 2.92 Å. Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with seven SiN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.79 Å. There are five 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 two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. The Si–O bond length is 1.65 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. The Si–O bond length is 1.66 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗