DOI: 10.17188/1297661
title: Materials Data on Li9Ti12NbO30 by Materials Project

description: Li9Ti12NbO30 crystallizes in the triclinic P1 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 (2.04 Å) and three longer (2.41 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.33 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.32 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.57 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.00 Å) and three longer (2.08 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are three shorter (1.86 Å) and three longer (2.15 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are three shorter (1.92 Å) and three longer (2.08 Å) Ti–O bond lengths. In the fifth 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 41°. There are three shorter (1.86 Å) and three longer (2.17 Å) Ti–O bond lengths. 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 (2.14 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the twelfth 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 1.87–2.13 Å. Nb3+ 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 37–41°. There are three shorter (1.97 Å) and three longer (2.06 Å) Nb–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ 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 Nb3+ atom. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. 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 4-coordinate geometry to two Li1+, one Ti4+, and one Nb3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti4+, and one Nb3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti4+, and one Nb3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms.