Materials Data on Li2Ti7Nb6O30 by Materials Project

Abstract

Li2Ti7Nb6O30 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.38 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.95 Å) and three longer (2.45 Å) Li–O bond lengths. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are three shorter (1.87 Å) and three longer (2.16 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are three shorter (1.87 Å) and three longer (2.15 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.87 Å) and three longer (2.13 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are three shorter (1.85 Å) and three longer (2.15 Å) Ti–O bond lengths. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are three shorter (1.97 Å) and three longer (2.04 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are three shorter (1.93 Å) and three longer (2.09 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms.