Materials Data on Li2Ti13O22 by Materials Project

Li2Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.80–2.90 Å. There are five inequivalent Ti+3.23+ sites. In the first Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the second Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the fourth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Ti–O bond lengths. In the fifth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.23+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.23+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.23+ atoms to form distorted edge-sharing OLiTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.23+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti+3.23+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.23+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and four Ti+3.23+ atoms.