Materials Data on Li6MnO4F by Materials Project

Abstract

Li6MnO4F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. The Li–F bond length is 2.45 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. The Li–F bond length is 2.15 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent MnO4F trigonal bipyramids and edges with two equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.95 Å. The Li–F bond length is 1.90 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent MnO4F trigonal bipyramids and edges with two equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. The Li–F bond length is 1.88 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 1.90–2.60 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. The Li–F bond length is 2.24 Å. Mn3+ is bonded to four O2- and one F1- atom to form distorted MnO4F trigonal bipyramids that share corners with eight LiO3F tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. The Mn–F bond length is 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Mn3+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi6Mn pentagonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi4Mn trigonal bipyramids. F1- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom.