Materials Data on Li2MgCo13O28 by Materials Project

Abstract

Li2MgCo13O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.07 Å) Mg–O bond lengths. There are seven inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one LiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Co4+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms.