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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaAlP2O7 by Materials Project

NaAlP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Al2(PO4)3 by Materials Project

Na3Al2(PO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.50 Å) Na–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.94 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.56 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al4P9O32 by Materials Project

Na7Al4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded to three Na1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing ONa3P tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl3(PO7)2 by Materials Project

NaAl3(PO7)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.85–1.90 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Al atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al(P2O7)2 by Materials Project

Na2Al(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom.

36 MATERIALS SCIENCE↗