Materials Data on LiMn2O2F3 by Materials Project

Abstract

LiMn2O2F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two MnO5F octahedra, and edges with three MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Li–F bond distances ranging from 1.94–2.28 Å. In the second 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 1.92–2.31 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share a cornercorner with one LiF6 octahedra, corners with three MnO5F octahedra, and edges with six MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. The Mn–F bond length is 2.06 Å. In the second Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with three MnO2F4 octahedra, an edgeedge with one LiF6 octahedra, and edges with three MnO5F octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are one shorter (1.89 Å) and one longer (2.11 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 1.90–2.16 Å. In the third Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share a cornercorner with one LiF6 octahedra, corners with three MnO5F octahedra, edges with two equivalent LiF6 octahedra, and edges with three MnO5F octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are one shorter (1.89 Å) and one longer (2.12 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 1.90–2.16 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share corners with three MnO2F4 octahedra and edges with six MnO5F octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. The Mn–F bond length is 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share a cornercorner with one FLi3Mn trigonal pyramid, corners with two equivalent OMn4 trigonal pyramids, edges with two equivalent OMn4 trigonal pyramids, and edges with two equivalent FLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two equivalent OMn4 trigonal pyramids, corners with two FLiMn3 trigonal pyramids, and edges with two equivalent OMn4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form FLi3Mn trigonal pyramids that share a cornercorner with one OMn4 trigonal pyramid, corners with two equivalent FLi3Mn trigonal pyramids, and edges with four FLiMn3 trigonal pyramids. In the third F1- site, F1- is bonded to one Li1+ and three Mn3+ atoms to form distorted FLiMn3 trigonal pyramids that share a cornercorner with one OMn4 trigonal pyramid, corners with three FLiMn3 trigonal pyramids, edges with two equivalent OMn4 trigonal pyramids, and edges with two equivalent FLi3Mn trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form FLi3Mn trigonal pyramids that share a cornercorner with one OMn4 trigonal pyramid, corners with three FLiMn3 trigonal pyramids, and edges with two equivalent FLi3Mn trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn3+ atom.