Materials Data on Li8Mn(O2F)2 by Materials Project

Abstract

Li8Mn(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. The Li–F bond length is 1.90 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. The Li–F bond length is 1.98 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. The Li–F bond length is 1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. The Li–F bond length is 2.01 Å. In the seventh Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There is one shorter (1.89 Å) and one longer (1.94 Å) Li–O bond length. There is one shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. In the eighth Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 32–50°. Both Li–O bond lengths are 1.91 Å. There is one shorter (1.89 Å) and one longer (2.00 Å) Li–F bond length. 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 twelve LiO3F tetrahedra and edges with six LiO3F tetrahedra. All Mn–O bond lengths are 2.20 Å. Both Mn–F bond lengths are 2.41 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 twelve LiO3F tetrahedra and edges with six LiO3F tetrahedra. There are two shorter (2.16 Å) and two longer (2.23 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the third O2- site, O2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi6Mn pentagonal bipyramids. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Mn2+ atom.