DOI: 10.17188/1296158
title: Materials Data on Li4Fe2Cu3Te3O16 by Materials Project

description: Li4Fe2Cu3Te3O16 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 CuO6 octahedra and corners with five TeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–O bond distances ranging from 1.81–2.07 Å. In the third 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 two CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–75°. There are a spread of Li–O bond distances ranging from 1.86–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four TeO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.61 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.39 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.45 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.27 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Te–O bond distances ranging from 2.03–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom to form distorted corner-sharing OLiFeCuTe trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Fe3+, and two Cu2+ atoms to form distorted OLiFeCu2 tetrahedra that share corners with two equivalent OLiCu2Te tetrahedra, a cornercorner with one OLiFeCuTe trigonal pyramid, and an edgeedge with one OLiCu2Te tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Cu2+, and one Te+5.33+ atom to form distorted OLiCu2Te tetrahedra that share corners with five OLiCu2Te tetrahedra and an edgeedge with one OLiFeCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Cu2+, and one Te+5.33+ atom to form distorted OLiCu2Te tetrahedra that share corners with five OLiFeCu2 tetrahedra and a cornercorner with one OLiFeCuTe trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu2+, and two Te+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Te+5.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom to form distorted OLiFeCuTe tetrahedra that share corners with two OLiCu2Te tetrahedra, corners with two equivalent OLiFeCuTe trigonal pyramids, and an edgeedge with one OLiFeCuTe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom to form distorted OLiFeCuTe tetrahedra that share corners with two OLiCu2Te tetrahedra, a cornercorner with one OLiFeCuTe trigonal pyramid, and an edgeedge with one OLiFeCuTe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cu2+, and two Te+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Te+5.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom.