Materials Data on Na3Al2P2O8F3 by Materials Project

Abstract

Na3Al2P2O8F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are a spread of Na–F bond distances ranging from 2.38–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. There are a spread of Na–F bond distances ranging from 2.38–2.70 Å. In the third 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 2.39–2.53 Å. There are a spread of Na–F bond distances ranging from 2.46–2.50 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.39 Å) and two longer (2.45 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.36–2.50 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. There are a spread of Na–F bond distances ranging from 2.38–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.37–2.50 Å. There are four 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 and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There is one shorter (1.84 Å) and one longer (1.90 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 and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There is one shorter (1.84 Å) and one longer (1.90 Å) Al–F bond length. In the third Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There is one shorter (1.84 Å) and one longer (1.90 Å) Al–F bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There is one shorter (1.84 Å) and one longer (1.90 Å) Al–F bond length. There are four 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. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, 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 40–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, 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 40–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, 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 40–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are sixteen 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 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two 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 2-coordinate geometry to one 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. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Al3+ atom.