DOI: 10.17188/1306482
title: Materials Data on Li5Mn7Fe3O20 by Materials Project

description: Li5Mn7Fe3O20 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are fourteen inequivalent Mn+3.71+ sites. In the first Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the third Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the fourth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the fifth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the sixth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the seventh Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the eighth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the ninth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the eleventh Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the twelfth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the thirteenth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourteenth Mn+3.71+ site, Mn+3.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 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 six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mn+3.71+, and two Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two OLiMn2Fe tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.71+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.71+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.71+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn+3.71+, and one Fe3+ atom to form distorted OLiMn2Fe tetrahedra that share a cornercorner with one OLiMn2Fe tetrahedra, corners with six OLiMnFe2 trigonal pyramids, and an edgeedge with one OLiMn2Fe trigonal pyramid. In the twenty-first O2- site, O2- is bonded to one Li1+, one Mn+3.71+, and two Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners