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DOE OSTI2020

Materials Data on LiNb8O14 by Materials Project

LiNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.79 Å. There are three inequivalent Nb+3.38+ sites. In the first Nb+3.38+ site, Nb+3.38+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with six equivalent NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Nb–O bond distances ranging from 2.10–2.18 Å. In the third Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.38+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb13O33 by Materials Project

LiNb13O33 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.54 Å. There are seven 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 1–18°. There are a spread of Nb–O bond distances ranging from 1.87–2.23 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.36 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.93 Å) and four longer (2.04 Å) Nb–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing OLi2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8NbO6 by Materials Project

Li8NbO6 crystallizes in the triclinic P-1 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 two equivalent NbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.55 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.16 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO3 by Materials Project

LiNbO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.66 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Nb5+ atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NbO3 by Materials Project

Li2NbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 NbO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Nb4+ atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Nb4+ atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb2O by Materials Project

LiNb2O is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Nb atoms to form LiLi6Nb6 cuboctahedra that share corners with six equivalent LiLi6Nb6 cuboctahedra, corners with six equivalent ONb6 octahedra, edges with six equivalent LiLi6Nb6 cuboctahedra, edges with six equivalent ONb6 octahedra, and faces with six equivalent LiLi6Nb6 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Li–Li bond lengths are 2.88 Å. All Li–Nb bond lengths are 3.09 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Li and three equivalent O atoms. All Nb–O bond lengths are 2.29 Å. O is bonded to six equivalent Nb atoms to form distorted ONb6 octahedra that share corners with six equivalent LiLi6Nb6 cuboctahedra, edges with six equivalent LiLi6Nb6 cuboctahedra, and edges with six equivalent ONb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO3 by Materials Project

LiNbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with nine equivalent NbO6 octahedra, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shorter (2.14 Å) and three longer (2.35 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with nine equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. There are three shorter (1.92 Å) and three longer (2.17 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NbO3 by Materials Project

Li2NbO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.95 Å) and three longer (2.67 Å) Li–O bond lengths. Nb4+ is bonded to six equivalent O2- atoms to form edge-sharing NbO6 octahedra. All Nb–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Nb4+ atoms to form a mixture of distorted edge and corner-sharing OLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form a mixture of distorted edge and corner-sharing OLi6 octahedra. The corner-sharing octahedral tilt angles are 23°.

36 MATERIALS SCIENCE↗