DOI: 10.17188/1300199
title: Materials Data on Li4Mn3Ni3(TeO8)2 by Materials Project

description: Li4Mn3Ni3(TeO8)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 TeO6 octahedra, corners with four MnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.93–2.02 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 1.80–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Li–O bond distances ranging from 1.86–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four NiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.91–1.99 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 TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.21 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 1.87–2.05 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 1.98–2.16 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn4+, one Ni+2.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn4+, and one Te4+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni+2.67+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with three equivalent OLiMn2Ni tetrahedra and edges with two equivalent OLiMnNiTe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni+2.67+ atom to form corner-sharing OLiMn2Ni tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Mn4+, and two equivalent Ni+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, one Mn4+, one Ni+2.67+, and one Te4+ atom to form distorted OLiMnNiTe trigonal pyramids that share corners with two equivalent OLiMn2Ni tetrahedra, a cornercorner with one OLiMnNiTe trigonal pyramid, and edges with two OLiMn2Ni trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, one Ni+2.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, and two equivalent Ni+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn4+, one Ni+2.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.67+, and one Te4+ atom.