Materials Data on Li3MnCoO5 by Materials Project

Li3MnCoO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li3MnCoO5 sheet oriented in the (1, -1, 3) direction. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.94 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.27 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.09 Å. Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.13 Å. Co4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one Co4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Co4+ atom.