Materials Data on Li2Mn(SO4)2 by Materials Project

Abstract

Li2Mn(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three equivalent SO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO5 square pyramids, corners with six equivalent SO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom.