DOI: 10.17188/1297663
title: Materials Data on Li9Ti7Nb5O30 by Materials Project

description: Li9Ti7Nb5O30 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.46 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.25 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 (1.99 Å) and three longer (2.53 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 (2.48 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.41 Å) Li–O bond lengths. In the sixth 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 (2.03 Å) and three longer (2.05 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.41 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share edges with three equivalent NbO6 octahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. There are three shorter (1.99 Å) and three longer (2.04 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.44 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 TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.86 Å) and three longer (2.18 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 TiO6 octahedra, corners with three equivalent 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 (1.87 Å) and three longer (2.21 Å) Ti–O bond lengths. In the fourth 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are three shorter (1.90 Å) and three longer (2.13 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.89 Å) and three longer (2.12 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 NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three shorter (1.86 Å) and three longer (2.14 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 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 (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. There are five inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are three shorter (2.02 Å) and three longer (2.03 Å) Nb–O bond lengths. In the second Nb+4.60+ site, Nb+4.60+ 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 edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are three shorter (2.02 Å) and three longer (2.04 Å) Nb–O bond lengths. In the third Nb+4.60+ site, Nb+4.60+ 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 37–38°. There are three shorter (2.01 Å) and three longer (2.03 Å) Nb–O bond lengths. In the fourth Nb+4.60+ site, Nb+4.60+ 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 28–55°. There are three shorter (1.91 Å) and three longer (2.24 Å) Nb–O bond lengths. In the fifth Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are three shorter (1.97 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 square co-planar geometry to two Li1+, one Ti4+, and one Nb+4.60+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb+4.60+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+4.60+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti4+, and one Nb+4.60+ atom. 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 4-coordinate geometry to two Li1+, one Ti4+, and one Nb+4.60+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two Nb+4.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra.