Materials Data on LiMnF3 by Materials Project

LiMnF3 is Marcasite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–73°. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with eight equivalent LiF4 tetrahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.12 Å) and two longer (2.24 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra.