DOI: 10.17188/1297217
title: Materials Data on Li8Mn(FeO4)3 by Materials Project

description: Li8Mn(FeO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three FeO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three FeO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn7+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi4MnFe pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn7+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn7+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Fe2 pentagonal pyramids.