Materials Data on LiTi2NbCu2O9 by Materials Project

Abstract

LiTi2NbCu2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–77°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.78 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. There are eight inequivalent Ti4+ sites. In the first 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 1.68–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ti–O bond distances ranging from 1.90–2.35 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 1.61–2.36 Å. In the fourth 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 1.81–2.32 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Ti–O bond distances ranging from 1.90–2.17 Å. In the sixth 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 1.62–2.41 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.38 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–77°. There are a spread of Nb–O bond distances ranging from 1.96–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Nb–O bond distances ranging from 1.93–2.31 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.90–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.31 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.66–2.54 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.67–2.33 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.67–2.54 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.67–2.32 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.43 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.67–2.33 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.69–2.50 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two Ti4+, and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Ti4+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two Ti4+, and two Cu2+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ti4+, and two Cu2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom.