Materials Data on LiMnF5 by Materials Project

Abstract

LiMnF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.81–1.91 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.81–1.91 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom.