Materials Data on Li4Ti2Mn3Cr3O16 by Materials Project

Abstract

Li4Ti2Cr3Mn3O16 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 TiO6 octahedra, corners with four CrO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 1.78–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.77–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four MnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. 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 four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. There are three inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the third Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 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 TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.24 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 Cr+4.67+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+4.67+ atoms to form distorted OLiTiCr2 tetrahedra that share corners with three OLiMnCr2 tetrahedra, a cornercorner with one OLiTiMnCr trigonal pyramid, an edgeedge with one OLiTiMnCr tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Mn2+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with five OLiMnCr2 tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, edges with two OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMnCr trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Mn2+ atom to form distorted OLiMnCr2 tetrahedra that share corners with four OLiTiCr2 tetrahedra and corners with five OLiMnCr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Mn2+ atoms to form distorted OLiMn2Cr tetrahedra that share corners with four OLiTiMnCr tetrahedra and corners with two equivalent OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom to form distorted OLiTiMnCr trigonal pyramids that share corners with four OLiTiCr2 tetrahedra, edges with two OLiTiMnCr tetrahedra, and an edgeedge with one OLiMnCr2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiTiCr2 tetrahedra, a cornercorner with one OLiTiMnCr trigonal pyramid, an edgeedge with one OLiTiCr2 tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiMn2Cr tetrahedra, corners with two OLiMnCr2 trigonal pyramids, 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 Cr+4.67+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiMn2Cr tetrahedra, corners with two OLiMnCr2 trigonal pyramids, an edgeedge with one OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom. In the fifteenth 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 OLiMn2Cr tetrahedra, a cornercorner with one OLiMnCr2 trigonal pyramid, and edges with two OLiTiMnCr tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom.