Materials Data on LiMn2O3F by Materials Project

Abstract

LiMn2O3F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with ten MnO4F2 octahedra and a cornercorner with one LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. Both Li–O bond lengths are 2.01 Å. There is one shorter (1.87 Å) and one longer (1.95 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with ten MnO4F2 octahedra and a cornercorner with one LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. The Li–F bond length is 1.88 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with six MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are one shorter (2.00 Å) and one longer (2.21 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with six LiO2F2 tetrahedra and edges with six MnO4F2 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. The Mn–F bond length is 2.30 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5F octahedra, corners with four LiO2F2 tetrahedra, and edges with seven MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.91–2.41 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO2F2 tetrahedra, and edges with seven MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. The Mn–F bond length is 2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OMn5 square pyramid, corners with four OLiMn3 tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, an edgeedge with one OMn5 square pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OMn5 square pyramid, corners with six OLiMn3 tetrahedra, an edgeedge with one OMn5 square pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OMn5 square pyramid, corners with three OLiMn3 tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, an edgeedge with one OMn5 square pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to five Mn3+ atoms to form distorted OMn5 square pyramids that share corners with four OLiMn3 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, edges with two equivalent OMn5 square pyramids, edges with three OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with five OLiMn3 tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, an edgeedge with one OMn5 square pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms.