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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Ti3NbO8 by Materials Project

Li4Ti3NbO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–O bond lengths are 2.09 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.14 Å) and two longer (2.18 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.14 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.06–2.09 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.05 Å) and four longer (2.10 Å) Ti–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.13 Å) and four longer (2.15 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.33+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi3Ti2Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two Ti+3.33+, and one Nb2+ atom to form OLi3Ti2Nb octahedra that share corners with six equivalent OLi3Ti2Nb octahedra and edges with twelve OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti+3.33+, and one Nb2+ atom to form OLi3Ti2Nb octahedra that share corners with six equivalent OLi3Ti2Nb octahedra and edges with twelve OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti7Nb6O30 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti12NbO30 by Materials Project

Li7Ti12NbO30 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.33 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 three shorter (1.96 Å) and three longer (2.60 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 (2.00 Å) and three longer (2.39 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.50 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 (2.07 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 three shorter (2.08 Å) and three longer (2.31 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 (2.00 Å) and three longer (2.48 Å) Li–O bond lengths. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.92 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.86 Å) and three longer (2.13 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is three shorter (1.91 Å) and three longer (2.04 Å) Ti–O bond length. 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 (2.15 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 (1.88 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 a mixture of distorted face and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. 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 27–48°. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. 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 is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.87 Å) and three longer (2.13 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 48–53°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. In the twelfth 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. 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 37–41°. There are three shorter (1.97 Å) and three longer (2.06 Å) Nb–O bond lengths. There are ten 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 4-coordinate geometry to two 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 5-coordinate geometry to three Li1+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti7Nb5O30 by Materials Project

Li7Ti7Nb5O30 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.01 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 (2.13 Å) and three longer (2.24 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 (1.96 Å) and three longer (2.47 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 (2.10 Å) and three longer (2.40 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 (2.05 Å) and three longer (2.39 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 (2.00 Å) and three longer (2.42 Å) Li–O bond lengths. In the seventh 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 (2.03 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 distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are three shorter (1.86 Å) and three longer (2.14 Å) Ti–O bond lengths. In the second 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 third 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 edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are three shorter (1.89 Å) and three longer (2.14 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 TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. 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 to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.90 Å) and three longer (2.10 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 (1.88 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 NbO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is three shorter (1.88 Å) and three longer (2.11 Å) Ti–O bond length. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are three shorter (1.96 Å) and three longer (2.04 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, corners with three equivalent NbO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. All Nb–O bond lengths are 2.03 Å. 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 32–42°. 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 NbO6 octahedra that share corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are three shorter (1.93 Å) and three longer (2.14 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 six NbO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are three shorter (1.97 Å) and three longer (2.08 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 Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ 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 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ 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 distorted T-shaped geometry to one Li1+, one Ti4+, and one Nb5+ 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 Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15Ti11Nb5O42 by Materials Project

Li15Ti11Nb5O42 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.33 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 (2.05 Å) and three longer (2.40 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 (1.97 Å) and three longer (2.56 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 (2.05 Å) and three longer (2.40 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 (2.05 Å) and three longer (2.40 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent TiO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.07 Å) and three longer (2.12 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent TiO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.07 Å) and three longer (2.12 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.40 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 (2.03 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 (2.02 Å) and three longer (2.35 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.37 Å) Li–O bond lengths. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.39 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.37 Å) Li–O bond lengths. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.34 Å) Li–O bond lengths. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.35 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 distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.86 Å) and three longer (2.16 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.12 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 NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.86 Å) and three longer (2.15 Å) Ti–O bond lengths. In the fifth 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 37–38°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. In the sixth 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 TiO6 octahedra, corners with three equivalent NbO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There is three shorter (1.98 Å) and three longer (2.01 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 three equivalent LiO6 octahedra, 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 35–55°. There is three shorter (1.97 Å) and three longer (2.01 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 (2.12 Å) Ti–O bond lengths. In the ninth 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 41°. There are three shorter (1.87 Å) and three longer (2.16 Å) Ti–O bond lengths. 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 (2.12 Å) Ti–O bond lengths. In the eleventh 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 41°. There are three shorter (1.86 Å) and three longer (2.15 Å) Ti–O bond lengths. There are five 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 39–41°. There are three shorter (1.98 Å) and three longer (2.05 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 38–41°. There are three shorter (1.99 Å) and three longer (2.04 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 six TiO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are three shorter (2.00 Å) and three longer (2.03 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 a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are three shorter (2.00 Å) and three longer (2.03 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 (1.98 Å) and three longer (2.04 Å) Nb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi3TiNb trigonal bipyramids. 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 6-coordinate geometry to four Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one 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 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Ti7Nb5O30 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ti11Nb6O42 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Nb5O16 by Materials Project

Li4Ti3Nb5O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Li–O bond distances ranging from 1.82–1.92 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.82–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, edges with five NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. There are five inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Nb–O bond distances ranging from 1.96–2.19 Å. In the second Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.06–2.12 Å. In the third Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Nb–O bond distances ranging from 2.08–2.35 Å. In the fourth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Nb–O bond distances ranging from 2.10–2.32 Å. In the fifth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.06–2.12 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Nb+3.20+ atom to form distorted OLiTi2Nb tetrahedra that share corners with four OLiTi2Nb tetrahedra and edges with two OLiTiNb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+3.20+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Nb+3.20+ atom to form distorted corner-sharing OLiTi2Nb tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Nb+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. The O–Nb bond length is 2.26 Å. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+3.20+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb+3.20+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5Nb3O16 by Materials Project

Li4Ti5Nb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five NbO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.80–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Li–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.99–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.99–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, and edges with five TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Nb–O bond distances ranging from 2.06–2.09 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Nb–O bond distances ranging from 2.09–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Nb+2.67+ atom to form distorted corner-sharing OLiTi2Nb tetrahedra. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Nb+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Nb+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Nb tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular 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 one Li1+, one Ti4+, and two equivalent Nb+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+2.67+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Nb+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiNb3O8 by Materials Project

Li2TiNb3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Li–O bond distances ranging from 1.87–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.15 Å. There are twelve inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.20 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.11 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.29 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the sixth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.03–2.13 Å. In the seventh Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.16–2.20 Å. In the eighth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.26 Å. In the ninth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.27 Å. In the tenth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the eleventh Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.27 Å. In the twelfth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 trigonal pyramids that share corners with two OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and edges with three OLiTiNb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with three OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, edges with two OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 trigonal pyramids that share corners with four OLiNb3 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and edges with two OLiTiNb2 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with three OLiTiNb2 tetrahedra, corners with two OLiNb3 trigonal pyramids, and an edgeedge with one OLiTiNb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra, an edgeedge with one OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, an edgeedge with one OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and edges with two OLiNb3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNb3 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and edges with two OLiNb3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and an edgeedge with one OLiNb3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 tetrahedra that share corners with three OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and an edgeedge with one OLiTiNb2 tetrahedra. In the thirty-first O2- site, O2- is bonded to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti7Nb6O30 by Materials Project

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 to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.02 Å) and three longer (2.03 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 (1.98 Å) and three longer (2.36 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 distorted TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (1.92 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 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 36°. There is three shorter (1.86 Å) and three longer (2.12 Å) Ti–O bond length. 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 32°. There is three shorter (1.92 Å) and three longer (2.03 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 27–47°. There are three shorter (1.90 Å) and three longer (2.10 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 (1.84 Å) and three longer (2.22 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 (1.88 Å) and three longer (2.14 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.83 Å) and three longer (2.26 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 distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (1.90 Å) and three longer (2.17 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, corners with three equivalent NbO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are three shorter (1.92 Å) and three longer (2.20 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 34–43°. There are three shorter (1.93 Å) and three longer (2.10 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. The corner-sharing octahedra tilt angles range from 36–47°. There are three shorter (1.90 Å) and three longer (2.21 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, corners with three equivalent NbO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are three shorter (1.99 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 27–34°. There are three shorter (1.98 Å) and three longer (2.04 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiNbO4 by Materials Project

LiTiNbO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Nb3+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Nb trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3NbO8 by Materials Project

Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.00 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.80 Å) and three longer (1.98 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.06 Å) and three longer (2.13 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Nb2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Nb tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3NbO8 by Materials Project

Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are one shorter (2.00 Å) and three longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ti–O bond lengths. Nb2+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Nb–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2NbO6 by Materials Project

Li3Ti2NbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are four shorter (2.05 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five equivalent TiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ti–O bond distances ranging from 2.04–2.12 Å. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Nb–O bond lengths are 2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ti+3.50+, and one Nb2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Nb octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to three Li1+, one Ti+3.50+, and two equivalent Nb2+ atoms to form a mixture of edge and corner-sharing OLi3TiNb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3NbO8 by Materials Project

Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.02 Å) and one longer (2.05 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. All Ti–O bond lengths are 2.03 Å. Nb2+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Nb–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb2+ atom.

36 MATERIALS SCIENCE↗