DOI: 10.17188/1291511
title: Materials Data on Li2Ti6Zn3O16 by Materials Project

description: Li2Ti6Zn3O16 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one 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 second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the third Ti4+ site, Ti4+ 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 1.87–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one 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 sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.10 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 a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There is one shorter (1.97 Å) and three longer (1.98 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 two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded to three Ti4+ and one Zn2+ atom to form distorted OTi3Zn trigonal pyramids that share corners with four OTi3Zn trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with four OLiTi2Zn trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eight OTi3Zn trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded to three Ti4+ 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 trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, 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 Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms.