DOI: 10.17188/1299820
title: Materials Data on Li6Cr3Co(PO4)6 by Materials Project

description: Li6Cr3Co(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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.43 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 2.12–2.33 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 2.04–2.47 Å. In the fourth 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 2.12–2.60 Å. In the fifth 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 2.11–2.62 Å. In the sixth 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 2.12–2.64 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.02 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.92–1.98 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 CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. 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 a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Co3+, and one P5+ atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to three Li1+, one Co3+, and one P5+ atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+, one Co3+, and one P5+ atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.