DOI: 10.17188/1290877
title: Materials Data on LiNbPO5 by Materials Project

description: LiNbPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.06–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–52°. 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 NbO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom.