DOI: 10.17188/1294128
title: Materials Data on Li3Mn3FeO8 by Materials Project

description: Li3Mn3FeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. There are six 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 two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 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 two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, a cornercorner with one OLi2Mn2Fe trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the fifth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with seven OLi2Mn2Fe square pyramids, edges with two OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with four OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with two equivalent OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with four OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with two equivalent OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, a cornercorner with one OLi2Mn2Fe trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with seven OLi2Mn2Fe square pyramids, edges with two OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids.