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Li10Ti11Nb6O42 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.43 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 (2.09 Å) and three longer (2.35 Å) Li–O bond lengths. In the third 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 fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.60 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 in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.37 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.45 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 (2.00 Å) and three longer (2.43 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.33 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.32 Å) Li–O bond lengths. There are eleven inequivalent Ti4+ sites. In the first 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 40°. There are three shorter (1.90 Å) and three longer (2.10 Å) Ti–O bond lengths. In the second 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 (1.85 Å) and three longer (2.20 Å) Ti–O bond lengths. 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 32°. There is three shorter (1.88 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 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 (1.85 Å) and three longer (2.19 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 six NbO6 octahedra and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.84 Å) and three longer (2.15 Å) Ti–O bond length. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.90 Å) and three longer (2.07 Å) Ti–O bond length. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.96 Å) and three longer (2.00 Å) Ti–O bond length. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.14 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There is three shorter (1.95 Å) and three longer (2.03 Å) Ti–O bond length. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.15 Å) Ti–O bond lengths. In the eleventh 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 octahedral tilt angles are 40°. There are three shorter (1.89 Å) and three longer (2.12 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 six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are three shorter (1.97 Å) and three longer (2.08 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 three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are three shorter (1.97 Å) and three longer (2.08 Å) Nb–O bond lengths. In the third 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 39–40°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are three shorter (1.90 Å) and three longer (2.19 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 37–39°. There are three shorter (2.00 Å) and three longer (2.03 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 37–40°. There are three shorter (1.95 Å) and three longer (2.08 Å) Nb–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ 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 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one 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 trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.

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