Materials Data on Li4MnF6 by Materials Project

Abstract

Li4MnF6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with six equivalent LiF6 octahedra, edges with two equivalent MnF6 octahedra, edges with three equivalent LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Li–F bond distances ranging from 1.97–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MnF6 octahedra, corners with six equivalent LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with three equivalent LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.99–2.14 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with six equivalent LiF6 octahedra, edges with two equivalent MnF6 octahedra, edges with three equivalent LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MnF6 octahedra, corners with six equivalent LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with three equivalent LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.99–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with twelve LiF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are three shorter (2.16 Å) and three longer (2.17 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with twelve LiF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Mn–F bond lengths are 2.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi4Mn trigonal bipyramids. In the second F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi4Mn trigonal bipyramids. In the third F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi4Mn square pyramids.