DOI: 10.17188/1304305
title: Materials Data on NaLi3Ti2Al2(PO4)6 by Materials Project

description: NaLi3Ti2Al2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.49 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. In the third Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.53 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.96 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.96 Å. There are two 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 1.81–1.97 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 1.82–1.97 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 corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There is two shorter (1.54 Å) and two 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 two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is three shorter (1.54 Å) and one longer (1.56 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 two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, 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 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Li1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Al3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Al3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom.