DOI: 10.17188/1307481
title: Materials Data on Li4Co5Te3O16 by Materials Project

description: Li4Co5Te3O16 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 distorted LiO4 trigonal pyramids that share corners with four TeO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. In the second 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 1.79–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are five inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.50 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TeO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Co–O bond distances ranging from 2.01–2.54 Å. In the fourth Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent TeO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.10–2.19 Å. In the fifth Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent TeO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.19 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 CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–O bond distances ranging from 1.98–2.13 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–2.01 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 Co+3.20+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co+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 Co+3.20+, and two Te4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co+3.20+, and two Te4+ atoms to form a mixture of distorted corner and edge-sharing OLiCoTe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form distorted OLiCo2Te tetrahedra that share corners with two equivalent OLiCo3 tetrahedra and corners with two OLiCo2Te trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.20+, and one Te4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form distorted OLiCo2Te tetrahedra that share a cornercorner with one OLiCo2Te tetrahedra, corners with five OLiCoTe2 trigonal pyramids, and an edgeedge with one OLiCo2Te tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form distorted OLiCo2Te tetrahedra that share a cornercorner with one OLiCo2Te tetrahedra, corners with five OLiCoTe2 trigonal pyramids, and an edgeedge with one OLiCo2Te tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+3.20+, and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.20+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.20+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.20+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OLiCo2Te trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Co+3.20+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OLiCo2Te trigonal pyramids.