Materials Data on Li8Ti7Nb6O30 by Materials Project
Li8Ti7Nb6O30 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 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 (2.01 Å) and three longer (2.54 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.58 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.37 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent NbO6 octahedra, and faces with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.04 Å) and three longer (2.05 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.49 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent NbO6 octahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.08 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.48 Å) Li–O bond lengths. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are three shorter (1.98 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 three equivalent NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.18 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are three shorter (1.94 Å) and three longer (2.16 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ti–O bond lengths. There are six inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are three shorter (1.99 Å) and three longer (2.12 Å) Nb–O bond lengths. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six TiO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are three shorter (2.00 Å) and three longer (2.14 Å) Nb–O bond lengths. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Nb–O bond lengths are 2.03 Å. In the fourth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with nine TiO6 octahedra and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are three shorter (1.94 Å) and three longer (2.21 Å) Nb–O bond lengths. In the fifth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are three shorter (1.95 Å) and three longer (2.14 Å) Nb–O bond lengths. In the sixth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are three shorter (1.98 Å) and three longer (2.12 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+ and two Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb4+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Nb4+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb4+ atom.