Materials Data on Li4Mn3(FeO4)3 by Materials Project

Abstract

Li4Mn3(FeO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.16–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.00 Å) and four longer (2.07 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Mn+3.67+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Mn2Fe square pyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn+3.67+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2MnFe2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Mn+3.67+, and two Fe3+ atoms to form OLi2MnFe2 square pyramids that share corners with nine OLi2MnFe2 square pyramids and edges with eight OLi2Mn2Fe square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Mn+3.67+, and two equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi2MnFe2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Mn2Fe square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Mn2Fe square pyramids.