DOI: 10.17188/1299826
title: Materials Data on Li4Ti3Mn3(FeO8)2 by Materials Project

description: Li4Ti3Mn3(FeO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with two TiO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are three 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 three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.92–2.15 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 three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 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 three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe+2.50+ atom to form distorted OLiTi2Fe tetrahedra that share corners with three OLiTi2Mn tetrahedra, a cornercorner with one OLiTiMnFe trigonal pyramid, an edgeedge with one OLiTiMnFe tetrahedra, and edges with two OLiTiMnFe trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.67+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with five OLiTi2Mn tetrahedra, a cornercorner with one OLiTiMnFe trigonal pyramid, edges with two OLiTiMnFe tetrahedra, and an edgeedge with one OLiTiMnFe trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.67+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2Fe tetrahedra and corners with five OLiTi2Mn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.67+ atoms to form distorted corner-sharing OLiTiMn2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiTiMnFe trigonal pyramids that share corners with four OLiTi2Fe tetrahedra, edges with two OLiTiMnFe tetrahedra, and an edgeedge with one OLiTi2Mn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiTiMnFe tetrahedra that share corners with three OLiTi2Fe tetrahedra, a cornercorner with one OLiTiMnFe trigonal pyramid, an edgeedge with one OLiTi2Fe tetrahedra, and edges with two OLiTiMnFe trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Fe+2.50+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe+2.50+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiTiMnFe trigonal pyramids that share corners with four OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Mn trigonal pyramid, and edges with two OLiMn2Fe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiTiMnFe tetrahedra that share corners with three OLiTiMn2 tetrahedra, corners with two OLiTi2Mn trigonal pyramids, an edgeedge with one OLiMn2Fe tetrahedra, and an edgeedge with one OLiTiMnFe trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiMn2Fe tetrahedra that share corners with three OLiTiMn2 tetrahedra, corners with two OLiTi2Mn trigonal pyramids, an edgeedge with one OLiTiMnFe tetrahedra, and an edgeedge with one OLiTiMnFe trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom.