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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAl2(OF3)2 by Materials Project

CaAl2(OF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Ca–O bond lengths are 2.53 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent O and four F atoms to form edge-sharing AlO2F4 octahedra. Both Al–O bond lengths are 1.93 Å. All Al–F bond lengths are 1.84 Å. In the second Al site, Al is bonded to two equivalent O and four F atoms to form distorted edge-sharing AlO2F4 octahedra. Both Al–O bond lengths are 1.95 Å. There is two shorter (1.74 Å) and two longer (1.90 Å) Al–F bond length. O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two Al atoms. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two Al atoms. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Al7O16F by Materials Project

Ca6Al7O16F crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F square pyramids that share a cornercorner with one CaO4F square pyramid and corners with six AlO4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.44 Å) Ca–O bond lengths. The Ca–F bond length is 2.32 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4F square pyramids and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4F square pyramids and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three equivalent OCa3Al tetrahedra, corners with six OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. F1- is bonded in a linear geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(OF)4 by Materials Project

CaAl2(OF)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Ca–O bond lengths are 2.77 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O and two equivalent F atoms to form edge-sharing AlO4F2 octahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Al–O bond length. Both Al–F bond lengths are 1.88 Å. In the second Al site, Al is bonded to four O and two equivalent F atoms to form distorted edge-sharing AlO4F2 octahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.77 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al3O6F by Materials Project

Ca2Al3O6F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.52–2.57 Å. There are a spread of Ca–F bond distances ranging from 2.31–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. The Ca–F bond length is 2.30 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. The Ca–F bond length is 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. There are one shorter (2.71 Å) and one longer (2.75 Å) Ca–F bond lengths. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two Al3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl(OF2)2 by Materials Project

CaAl(OF2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.29–2.66 Å. Al is bonded to two equivalent O and four F atoms to form distorted edge-sharing AlO2F4 octahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.73–1.85 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.46 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Al atom. In the third F site, F is bonded in a 2-coordinate geometry to two equivalent Ca and one Al atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom.

36 MATERIALS SCIENCE↗