Materials Data on Li2MnV4CoO12 by Materials Project
Li2V4MnCoO12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.26 Å) Li–O bond lengths. 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 2.02–2.72 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent CoO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.73–1.89 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one V+4.50+, one Mn2+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiMnVCo tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.50+, one Mn2+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one Mn2+ atom.