Materials Data on Li2MnF5 by Materials Project
Li2MnF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.64 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 octahedra, a cornercorner with one MnF5 trigonal bipyramid, and an edgeedge with one MnF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Li–F bond distances ranging from 1.98–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.66 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–F bond distances ranging from 1.84–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF5 trigonal bipyramid and corners with two equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 1.86–2.26 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Mn3+ atom.