DOI: 10.17188/1306060
title: Materials Data on Li4Fe2Ni3Te3O16 by Materials Project

description: Li4Fe2Ni3Te3O16 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 three equivalent FeO6 octahedra, corners with four TeO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Li–O bond distances ranging from 1.92–2.19 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 two NiO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Li–O bond distances ranging from 1.79–2.16 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 TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.83–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with five TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.96–2.11 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 1.85–2.42 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent NiO6 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.47 Å. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with four TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ni–O bond distances ranging from 2.06–2.20 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.19 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.17 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 FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Te–O bond distances ranging from 2.05–2.22 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, an edgeedge with one FeO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.93–2.01 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+, one Fe3+, one Ni+3.33+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Te4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+3.33+, and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni+3.33+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Ni+3.33+, and one Te4+ atom to form distorted corner-sharing OLiNi2Te tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+3.33+, and one Te4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni+3.33+, and one Te4+ atom to form distorted OLiFeNiTe tetrahedra that share a cornercorner with one OLiFeNiTe tetrahedra, a cornercorner with one OLiNi2Te trigonal pyramid, and an edgeedge with one OLiFeNiTe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni+3.33+, and one Te4+ atom to form distorted OLiFeNiTe tetrahedra that share a cornercorner with one OLiFeNiTe tetrahedra, a cornercorner with one OLiNi2Te trigonal pyramid, and an edgeedge with one OLiFeNiTe tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+3.33+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni+3.33+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OLiFeNiTe trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ni+3.33+, and one Te4+ atom to form distorted OLiNi2Te trigonal pyramids that share corners with five OLiNi2Te tetrahedra and an edgeedge with one OLiFeNiTe trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+3.33+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni+3.33+, and one Te4+ atom.