DOI: 10.17188/1655743
title: Materials Data on NaLiCoPO4F by Materials Project

description: NaLiCoPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.76 Å. There are one shorter (2.36 Å) and one longer (2.90 Å) Na–F bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent CoO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.01–2.44 Å. The Li–F bond length is 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are one shorter (2.03 Å) and two longer (2.08 Å) Li–O bond lengths. The Li–F bond length is 1.86 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CoO4F2 octahedra, and edges with two equivalent LiO4F trigonal bipyramids. There are two shorter (2.05 Å) and two longer (2.17 Å) Co–O bond lengths. Both Co–F bond lengths are 2.10 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and edges with two equivalent CoO4F2 octahedra. There are two shorter (2.09 Å) and two longer (2.11 Å) Co–O bond lengths. Both Co–F bond lengths are 2.15 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 CoO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There is one shorter (1.54 Å) and three longer (1.57 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 four CoO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Li1+, and one P5+ atom to form distorted ONa2LiP tetrahedra that share corners with three equivalent FNa2LiCo2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Co2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+, one Li1+, and two equivalent Co2+ atoms to form distorted FNa2LiCo2 trigonal bipyramids that share corners with three equivalent ONa2LiP tetrahedra and corners with two equivalent FNa2LiCo2 trigonal bipyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Li1+, and two equivalent Co2+ atoms.