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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al3(O2F)2 by Materials Project

Al3(O2F)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 33°. There is three shorter (1.89 Å) and one longer (1.94 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is three shorter (1.77 Å) and one longer (1.79 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Al atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the third O site, O is bonded in a trigonal planar geometry to three Al atoms. F is bonded in a bent 150 degrees geometry to two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si(O2F)2 by Materials Project

Al2Si(O2F)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There is one shorter (1.81 Å) and one longer (1.82 Å) Al–F bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Ge(O2F)2 by Materials Project

Al2Ge(O2F)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Al–F bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlZnH16N(OF)6 by Materials Project

Zn2AlH24(O2F)6AlF6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; two AlF6 clusters; and one Zn2AlH24(O2F)6 sheet oriented in the (1, 0, 0) direction. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.83–1.86 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the Zn2AlH24(O2F)6 sheet, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.21 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.83 Å) and two longer (1.86 Å) Al–F bond length. There are twelve 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.66 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗