DOI: 10.17188/1290814
title: Materials Data on LiNb(PO3)4 by Materials Project

description: LiNb(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.12–2.24 Å. In the second Nb3+ site, Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.12–2.23 Å. There are eight 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 LiO6 octahedra, corners with two NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of P–O bond distances ranging from 1.50–1.61 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, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of P–O bond distances ranging from 1.47–1.63 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, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two LiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom.