DOI: 10.17188/1663689
title: Materials Data on Na4TaAl3(PO4)6 by Materials Project

description: Na4TaAl3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, 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 1.90–1.94 Å. In the second Al3+ site, 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 1.82–2.06 Å. In the third Al3+ site, 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 1.82–2.03 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees 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 bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees 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 distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ta5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ta5+, 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 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Al3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Al3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom.