DOI: 10.17188/1301585
title: Materials Data on Li3Ti6Zn3O16 by Materials Project

description: Li3Ti6Zn3O16 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are two shorter (2.14 Å) and four longer (2.15 Å) Li–O bond lengths. There are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fifth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the sixth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Zn–O bond lengths are 1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Zn–O bond lengths are 1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with ten OLiTi3 trigonal pyramids and edges with three OLiTi2Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with ten OLiTi3 trigonal pyramids and edges with three OLiTi2Zn trigonal pyramids. In the third O2- site, O2- is bonded to three Ti+3.83+ and one Zn2+ atom to form distorted OTi3Zn trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with two OLiTi2Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti+3.83+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLi2Ti2 trigonal pyramids and edges with two OLiTi2Zn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.83+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLiTi2Zn trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti+3.83+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OTi3Zn trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti+3.83+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Zn trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ti+3.83+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Zn trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti+3.83+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Zn trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.83+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi2Zn trigonal pyramids and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti+3.83+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OLiTi2Zn trigonal pyramids and an edgeedge with one OLiTi3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti+3.83+, and one Zn2+ atom.