Materials Data on LiMnSO4F by Materials Project
LiMnSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. The Li–F bond length is 1.86 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.18 Å) and two longer (2.27 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.07 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–O bond lengths are 2.22 Å. Both Mn–F bond lengths are 2.08 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. 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 3-coordinate geometry to one Li1+, one Mn2+, 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 trigonal planar geometry to one Li1+, one Mn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms.