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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAlPO4F by Materials Project

LiAlPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. The Li–F bond length is 1.95 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. All Al–O bond lengths are 1.89 Å. Both Al–F bond lengths are 1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.86 Å) and two longer (1.90 Å) Al–O bond length. Both Al–F bond lengths are 1.86 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Al2P2O9F by Materials Project

Li2Al2P2O9F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent AlO5F octahedra, corners with two PO4 tetrahedra, edges with two equivalent AlO5F octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. The Li–F bond length is 1.98 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with two equivalent AlO5F octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. The Al–F bond length is 1.89 Å. In the second Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with two equivalent AlO5F octahedra, corners with two equivalent LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Al–O bond distances ranging from 1.85–1.91 Å. The Al–F bond length is 1.90 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 four AlO5F octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Al, and one P atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Al, and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Al, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Al, and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Al, and one P atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Al, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Al atoms. F is bonded in a distorted trigonal planar geometry to one Li and two Al atoms.

36 MATERIALS SCIENCE↗