Materials Data on Li2MnV5O12 by Materials Project
Li2V5MnO12 is Esseneite-like 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.70 Å. 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 2.04–2.73 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of V–O bond distances ranging from 1.77–1.85 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one Mn2+ atom.