Materials Data on Li5MnO3F by Materials Project

Abstract

Li5MnO3F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form distorted LiO2F2 trigonal pyramids that share corners with two equivalent MnO3F tetrahedra, corners with six LiO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, an edgeedge with one MnO3F tetrahedra, and edges with two LiO3F tetrahedra. There is one shorter (1.96 Å) and one longer (1.98 Å) Li–O bond length. There are one shorter (2.10 Å) and one longer (2.23 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MnO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with three LiO3F tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. The Li–F bond length is 1.92 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 equivalent LiO4 tetrahedra, corners with four MnO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with three LiO3F tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. The Li–F bond length is 1.98 Å. In the fourth Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form distorted LiO2F2 trigonal pyramids that share corners with two equivalent MnO3F tetrahedra, corners with six LiO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, an edgeedge with one MnO3F tetrahedra, and edges with two LiO3F tetrahedra. There is one shorter (1.94 Å) and one longer (1.96 Å) Li–O bond length. There are one shorter (2.16 Å) and one longer (2.42 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO3F tetrahedra, corners with six LiO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, an edgeedge with one MnO3F tetrahedra, and edges with two LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MnO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with three LiO4 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. The Li–F bond length is 1.93 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MnO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with three LiO4 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. The Li–F bond length is 1.99 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO3F tetrahedra, corners with six LiO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, an edgeedge with one MnO3F tetrahedra, and edges with two LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three O2- and one F1- atom to form MnO3F tetrahedra that share corners with ten LiO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.06 Å. The Mn–F bond length is 2.22 Å. In the second Mn2+ site, Mn2+ is bonded to three O2- and one F1- atom to form MnO3F tetrahedra that share corners with ten LiO3F tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.08 Å. The Mn–F bond length is 2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–55°. In the second O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLi5Mn octahedra. In the third O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLi5Mn octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLi5Mn pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–55°. In the sixth 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 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom.