Materials Data on Li4Mn5CoO12 by Materials Project

Abstract

Li4Mn5CoO12 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 four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn3 trigonal bipyramids and edges with five OLi2Mn2Co trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn2Co trigonal bipyramids and edges with five OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn3 trigonal bipyramids and edges with five OLi2Mn2Co trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.20+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with five OLi2Mn2Co trigonal bipyramids and edges with five OLi2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one Co4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Co trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one Co4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.20+ atoms.