Materials Data on Li2Mn2(SO4)3 by Materials Project
Li2Mn2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.28 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–46°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S+2.67+ site, S+2.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 8–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S+2.67+ site, S+2.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one S+2.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one S+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn7+, and one S+2.67+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mn7+ and one S+2.67+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mn7+ and one S+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one S+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one S+2.67+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn7+, and one S+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn7+, and one S+2.67+ atom.