DOI: 10.17188/1289587
title: Materials Data on Li4Ti3Sn5O16 by Materials Project

description: Li4Ti3Sn5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 SnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.99–2.63 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 1.93–2.11 Å. In the third 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 1.91–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–O bond distances ranging from 2.27–2.65 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.72 Å. In the third Sn+3.20+ site, Sn+3.20+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. In the fourth Sn+3.20+ site, Sn+3.20+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sn–O bond distances ranging from 2.08–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Sn+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Sn+3.20+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Sn+3.20+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Sn+3.20+ atoms to form distorted OLiTiSn2 trigonal pyramids that share a cornercorner with one OLiTi2Sn trigonal pyramid and edges with two equivalent OLiTiSn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Sn+3.20+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two Sn+3.20+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Sn+3.20+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn+3.20+ atom to form distorted corner-sharing OLiTi2Sn trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and two Sn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn+3.20+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Sn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiTiSn2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ti4+, and one Sn+3.20+ atom.