DOI: 10.17188/1674818
title: Materials Data on Li6NbNi3(PO4)6 by Materials Project

description: Li6NbNi3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.02 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 2.10–2.50 Å. In the third 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 1.99–2.72 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.22 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.09 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.18 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.12 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 NbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. 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 NbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni+2.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ni+2.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom.