DOI: 10.17188/1300498
title: Materials Data on Li4Ti3Mn3Cr2O16 by Materials Project

description: Li4Ti3Cr2Mn3O16 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 CrO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.07 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 CrO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–O bond distances ranging from 1.79–2.00 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are three shorter (1.98 Å) and one longer (2.03 Å) Li–O bond lengths. There are two 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 CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 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 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.02–2.10 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent 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 48–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.13 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are two shorter (1.92 Å) and four longer (2.11 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr5+ atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra, corners with three OLiTiMnCr trigonal pyramids, and edges with three OLiTiMnCr trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with five OLiTi2Mn tetrahedra, an edgeedge with one OLiTi2Cr tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent OLiTi2Cr tetrahedra and corners with seven OLiTi2Mn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn2+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with four OLiTiMnCr tetrahedra and corners with three equivalent OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom to form distorted OLiTiMnCr trigonal pyramids that share corners with three OLiTi2Cr tetrahedra, corners with two OLiTiMnCr trigonal pyramids, an edgeedge with one OLiTi2Cr tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom to form distorted OLiTiMnCr trigonal pyramids that share corners with three OLiTi2Cr tetrahedra, corners with two OLiTiMnCr trigonal pyramids, an edgeedge with one OLiTi2Cr tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. The O–Ti bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Mn trigonal pyramid, an edgeedge with one OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Mn trigonal pyramid, an edgeedge with one OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn2+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with four OLiTi2Cr tetrahedra, corners with two OLiTiMnCr trigonal pyramids, and edges with two OLiTiMnCr tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom. The O–Ti bond length is 1.94 Å.