DOI: 10.17188/1299825
title: Materials Data on Li4Ti3Mn3(NiO8)2 by Materials Project

description: Li4Ti3Mn3(NiO8)2 is Spinel-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 NiO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.93–2.11 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 1.79–1.96 Å. In the third 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 1.79–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.93–2.11 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 NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent 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 52–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.14 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 Mn4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni tetrahedra that share corners with four OLiTi2Mn tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, and edges with two equivalent OLiTiMnNi tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn4+ atom to form distorted corner-sharing OLiTi2Mn tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn4+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with six OLiTiMnNi tetrahedra and corners with three equivalent OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Ni2+ atom to form distorted OLiTiMnNi tetrahedra that share corners with four OLiTi2Ni tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, and edges with two OLiTi2Ni tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Ni2+ atom to form distorted OLiTiMnNi tetrahedra that share corners with four OLiTiMnNi tetrahedra, edges with two OLiTiMnNi tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn4+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with six OLiTi2Ni tetrahedra and edges with three OLiTiMnNi tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni tetrahedra that share corners with four OLiTiMnNi tetrahedra, edges with two equivalent OLiTiMnNi tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid.