DOI: 10.17188/1301895
title: Materials Data on Li4Mn5Te3O16 by Materials Project

description: Li4Mn5Te3O16 is Hausmannite-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 four TeO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 2.03–2.30 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 TeO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.81–2.07 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 1.84–2.00 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 TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.56 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with four TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mn–O bond distances ranging from 2.14–2.24 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TeO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TeO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TeO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are three 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 three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Te–O bond distances ranging from 2.06–2.29 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five MnO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–1.99 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+, two Mn+3.20+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Te4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+3.20+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Te4+ atom to form distorted OLiMn2Te tetrahedra that share corners with four OLiMn2Te tetrahedra and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Te4+ atom to form distorted OLiMn2Te tetrahedra that share a cornercorner with one OLiMn2Te tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiMn2Te tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Te4+ atom to form distorted OLiMn2Te tetrahedra that share a cornercorner with one OLiMn2Te tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiMn2Te tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Te4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Te4+ atom to form distorted OLiMn2Te tetrahedra that share corners with three OLiMn2Te tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form OLiMn3 tetrahedra that share corners with three OLiMn2Te tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn2Te tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Te4+ atom.