DOI: 10.17188/1297851
title: Materials Data on Li6Mn2O5F2 by Materials Project

description: Li6Mn2O5F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form LiO3F2 square pyramids that share corners with eight LiO4F square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with four MnO5F octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. There are one shorter (2.12 Å) and one longer (2.21 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with three equivalent MnO4F2 octahedra, corners with six LiO3F2 square pyramids, edges with three MnO5F octahedra, and edges with five LiO3F2 square pyramids. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 1.92–2.32 Å. There is one shorter (1.92 Å) and one longer (1.94 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form LiO3F2 square pyramids that share corners with eight LiO5 square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with four MnO5F octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.24 Å. There are one shorter (1.97 Å) and one longer (2.18 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent MnO5F octahedra, corners with five LiO3F2 square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with three MnO4F2 octahedra, edges with four LiO3F2 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F square pyramids that share corners with eight LiO3F2 square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with four MnO5F octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. The Li–F bond length is 2.11 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form LiO3F2 square pyramids that share corners with seven LiO3F2 square pyramids, corners with two equivalent LiO3F2 trigonal bipyramids, edges with four MnO4F2 octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. There are one shorter (2.07 Å) and one longer (2.10 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with eight LiO3F2 square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with four MnO5F octahedra, edges with three LiO3F2 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with nine LiO3F2 square pyramids, edges with four MnO5F octahedra, and edges with four LiO3F2 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 square pyramids that share corners with three equivalent MnO4F2 octahedra, corners with five LiO3F2 square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with three MnO5F octahedra, edges with four LiO3F2 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. There is one shorter (1.91 Å) and one longer (2.01 Å) Li–F bond length. In the tenth Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 square pyramids that share corners with four LiO3F2 square pyramids, corners with five LiO3F2 trigonal bipyramids, edges with four MnO5F octahedra, and edges with four LiO3F2 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. There are one shorter (2.00 Å) and one longer (2.51 Å) Li–F bond lengths. In the eleventh Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 square pyramids that share corners with three equivalent MnO4F2 octahedra, corners with five LiO3F2 square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with three MnO4F2 octahedra, edges with four LiO3F2 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 1.91–2.37 Å. There is one shorter (1.91 Å) and one longer (2.05 Å) Li–F bond length. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with eight LiO3F2 square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with four MnO4F2 octahedra, edges with three LiO3F2 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with three equivalent MnO4F2 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one MnO4F2 octahedra, edges with nine LiO3F2 square pyramids, and edges with two LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. The Mn–F bond length is 2.20 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with three equivalent MnO4F2 octahedra, corners with three equivalent LiO3F2 trigonal bipyramids, an edgeedge with one MnO4F2 octahedra, edges with ten LiO3F2 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are one shorter (2.18 Å) and one longer (2.31 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with three equivalent MnO5F octahedra, corners with three equivalent LiO3F2 square pyramids, an edgeedge with one MnO4F2 octahedra, edges with nine LiO3F2 square pyramids, and edges with two equivalent LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are one shorter (2.18 Å) and one longer (2.33 Å) Mn–F bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with three equivalent MnO4F2 octahedra, corners with three equivalent LiO3F2 square pyramids, an edgeedge with one MnO5F octahedra, edges with nine LiO3F2 square pyramids, and edges with two equivalent LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are one shorter (2.18 Å) and one longer (2.26 Å) Mn–F bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form OLi5Mn octahedra that share corners with three equivalent OLi4Mn2 octahedra, edges with three FLi4Mn2 octahedra, and edges with seven OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. In the second O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form OLi5Mn octahedra that share corners with three equivalent OLi4Mn2 octahedra, edges with three FLi4Mn2 octahedra, and edges with seven OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the third O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form OLi4Mn2 octahedra that share corners with six OLi5Mn octahedra, edges with two FLi4Mn2 octahedra, and edges with six OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 6–17°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form OLi4Mn2 octahedra that share corners with six OLi5Mn octahedra, edges with two FLi4Mn2 octahedra, and edges with six OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Mn2 octahedra, edges with three FLi4Mn2 octahedra, and edges with six OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form OLi4Mn2 octahedra that share corners with three equivalent OLi4Mn2 octahedra, edges with three FLi4Mn2 octahedra, and edges with seven OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–19°. In the seventh O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form OLi4Mn2 octahedra that share corners with six OLi5Mn octahedra, edges with four FLi4Mn2 octahedra, and edges with six OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–19°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form distorted OLi4Mn2 octahedra that share corners with six OLi4Mn2 octahedra, edges with three FLi4Mn2 octahedra, and edges with six OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form OLi5Mn octahedra that share corners with three equivalent OLi4Mn2 octahedra, edges with three FLi4Mn2 octahedra, and edges with seven OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–18°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Mn2 octahedra, edges with four FLi4Mn2 octahedra, and edges with six OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two Mn3+ atoms to form distorted FLi4Mn2 octahedra that share corners with three equivalent FLi4Mn2 octahedra and edges with ten OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the second F1- site, F1- is bonded to four Li1+ and two Mn3+ atoms to form FLi4Mn2 octahedra that share corners with six FLi4Mn2 octahedra and edges with ten OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–21°. In the third F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded to five Li1+ and one Mn3+ atom to form FLi5Mn octahedra that share corners with three equivalent FLi4Mn2 octahedra and edges with ten OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–21°.