Materials Data on Na3Al2P2O8F3 by Materials Project

Abstract

Na3Al2P2O8F3 crystallizes in the monoclinic P2_1 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 four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. There are two shorter (2.45 Å) and one longer (2.51 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. There are a spread of Na–F bond distances ranging from 2.43–2.47 Å. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 pentagonal pyramids that share corners with six AlO4F2 octahedra and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Na–O bond distances ranging from 2.46–2.55 Å. There are one shorter (2.38 Å) and one longer (2.40 Å) Na–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There is one shorter (1.85 Å) and one longer (1.89 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There is one shorter (1.84 Å) and one longer (1.89 Å) Al–F bond length. 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 four AlO4F2 octahedra and an edgeedge with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra and an edgeedge with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Al3+ atom.