Materials Data on LiMn8F33 by Materials Project
LiMn8F33 crystallizes in the trigonal P31c space group. The structure is two-dimensional and consists of two lithium molecules and two Mn8F33 sheets oriented in the (0, 0, 1) direction. In each Mn8F33 sheet, there are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Mn–F bond distances ranging from 1.74–1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Mn–F bond distances ranging from 1.74–1.98 Å. In the third Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.75 Å) and three longer (1.99 Å) Mn–F bond length. In the fourth Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.75 Å) and three longer (1.99 Å) Mn–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom.