Materials Data on LiTiO2 by Materials Project

Abstract

LiTiO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TiO ribbon oriented in the (1, 1, 1) direction and one Li4Ti3O7 sheet oriented in the (1, -1, 0) direction. In the TiO ribbon, there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.53 Å) Ti–O bond length. In the second Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.59 Å) Ti–O bond length. In the third Ti3+ site, Ti3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.57 Å) Ti–O bond length. In the fourth Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the Li4Ti3O7 sheet, there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.54 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.57 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.63 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.52 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.52 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.50–2.22 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.57 Å) Li–O bond length. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.41 Å) and one longer (1.55 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.84 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.52 Å) Li–O bond length. In the fourteenth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.56 Å) Li–O bond length. In the fifteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.55 Å) Li–O bond length. In the sixteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.47–2.13 Å. There are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) Ti–O bond length. In the second Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) Ti–O bond length. In the third Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.56 Å) Ti–O bond length. In the fourth Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.54 Å) Ti–O bond length. In the fifth Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.54 Å) Ti–O bond length. In the sixth Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.40 Å) and one longer (1.54 Å) Ti–O bond length. In the seventh Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.52 Å) Ti–O bond length. In the eighth Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) Ti–O bond length. In the ninth Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.54 Å) Ti–O bond length. In the tenth Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) Ti–O bond length. In the twelfth Ti3+ site, Ti3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.55 Å) Ti–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two Ti3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Li1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Li1+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two Ti3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to two Ti3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms.