Materials Data on Li3CoPCO7 by Materials Project

Abstract

Li3CoCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.91–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.64 Å. In the third 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 2.12–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CoO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–85°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CoO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–89°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–91°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–93°. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In the ninth 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 2.05–2.40 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CoO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 68–84°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Co–O bond distances ranging from 2.00–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.03–2.25 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.33 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four 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 three CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–63°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with five LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–61°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co2+, and one C4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Co2+, and one C4+ atom to form edge-sharing OLi2CoC tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co2+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Co2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two 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. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted OLi2CoP tetrahedra that share corners with two OLi2CoP trigonal pyramids and an edgeedge with one OLi2CoC tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted OLi2CoP tetrahedra that share corners with four OLi2CoP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted OLi2CoP tetrahedra that share corners with three OLi2CoP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted OLi2CoP tetrahedra that share corners with three OLi2CoP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the eighteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Co2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted OLi3C tetrahedra that share corners with two equivalent OLi3P trigonal pyramids and an edgeedge with one OLi2CoP tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co2+, and one C4+ atom.