DOI: 10.17188/1200650
title: Materials Data on Li2CoPO4F by Materials Project

description: Li2CoPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. The Li–F bond length is 2.07 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. There are one shorter (1.91 Å) and one longer (2.13 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. The Li–F bond length is 1.97 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. There are one shorter (2.08 Å) and one longer (2.23 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. There are one shorter (2.09 Å) and one longer (2.23 Å) Co–F bond lengths. 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. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Co2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co2+ atoms.