Materials Data on Li4Ti2Mn3Sb3O16 by Materials Project

Abstract

Li4Ti2Mn3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 SbO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 2.03–2.07 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.82–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ti–O bond distances ranging from 1.79–2.55 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 2.07–2.18 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. There are two inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sb–O bond distances ranging from 2.04–2.11 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.12 Å. There are twelve 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 Mn+2.33+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, and two equivalent Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+2.33+, and two equivalent Sb+4.33+ atoms to form distorted corner-sharing OLiMnSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one Sb+4.33+ atom to form corner-sharing OLiMn2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+2.33+, and one Sb+4.33+ atom to form distorted OLiTiMnSb tetrahedra that share corners with three OLiMnSb2 tetrahedra and an edgeedge with one OLiTiMnSb tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn+2.33+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.33+, and one Sb+4.33+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+2.33+, and one Sb+4.33+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.33+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+2.33+ atoms to form distorted corner-sharing OLiTiMn2 tetrahedra.