DOI: 10.17188/1308432
title: Materials Data on Li3Mn5(FeO6)2 by Materials Project

description: Li3Mn5(FeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Li–O bond distances ranging from 2.06–2.44 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.53 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 2.04–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 1.98–2.27 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. There are fifteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Mn–O bond distances ranging from 1.97–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mn–O bond distances ranging from 1.93–2.32 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, edges with two FeO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Mn–O bond distances ranging from 1.97–2.47 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, edges with two FeO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–O bond distances ranging from 1.95–2.45 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, edges with two FeO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mn–O bond distances ranging from 1.99–2.29 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, edges with two FeO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, edges with two FeO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Mn–O bond distances ranging from 2.06–2.47 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three MnO6 octahedra, edges with two FeO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 2.06–2.26 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Fe–O bond distances ranging from 1.91–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 2.08–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners wit