Materials Data on Li2TiO3 by Materials Project

Abstract

Li2TiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.24 Å. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the second Li1+ site, Li1+ is bonded to two Ti4+ and six O2- atoms to form distorted LiTi2O6 hexagonal bipyramids that share corners with four equivalent TiLi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are one shorter (2.25 Å) and one longer (2.26 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.09–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.22 Å. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.10 Å) and one longer (2.20 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. In the fifth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.15 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.62 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.23 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.08 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.22 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.14 Å) and one longer (2.24 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.35 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.34 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share edges with two equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.94–2.39 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.28 Å. In the seventh Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share corners with four equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.96–2.37 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms.