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DOE OSTI2020

Materials Data on Li17Nb20O60 by Materials Project

Li17Nb20O60 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.34 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the tenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the eleventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the twelfth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the sixteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the seventeenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. There are twenty inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the fourth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the ninth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the nineteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.20 Å. In the twentieth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.17 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the third O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the nineteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirtieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fortieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Nb19O60 by Materials Project

Li20Nb19O60 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.33 Å. In the fourth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. In the eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the tenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.33 Å. In the eleventh Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two NbO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the fifteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the sixteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the seventeenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the eighteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the nineteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.29 Å) Li–O bond lengths. In the twentieth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the twenty-third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.29 Å) Li–O bond lengths. In the twenty-fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.29 Å) Li–O bond lengths. In the twenty-fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the twenty-eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the twenty-ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the thirtieth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the thirty-first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the thirty-second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the thirty-third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the thirty-fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the thirty-fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the thirty-sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.38 Å. In the thirty-seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the thirty-eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two NbO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. There are thirty-five inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the fourth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.83–2.19 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Nb–O bond distances ranging from 1.81–2.24 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb4O12 by Materials Project

Li3Nb4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.06 Å) and three longer (2.42 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.08 Å) and three longer (2.41 Å) Li–O bond lengths. In the third Li site, Li is bonded in a distorted trigonal planar geometry to six O atoms. There are three shorter (2.01 Å) and three longer (2.56 Å) Li–O bond lengths. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are three shorter (1.91 Å) and three longer (2.12 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are three shorter (1.93 Å) and three longer (2.12 Å) Nb–O bond lengths. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are three shorter (1.92 Å) and three longer (2.10 Å) Nb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4NbO4 by Materials Project

Li4NbO4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. Nb4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.97 Å. O2- is bonded to four equivalent Li1+ and one Nb4+ atom to form a mixture of edge and corner-sharing OLi4Nb trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO3 by Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 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 distorted LiO6 octahedra that share corners with four NbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four NbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb6O11 by Materials Project

Li3Nb6O11 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 six equivalent LiO4 tetrahedra and edges with six NbO5 square pyramids. All Li–O bond lengths are 2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine NbO5 square pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent Nb+3.17+ sites. In the first Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.19 Å. In the second Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb+3.17+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Nb+3.17+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Nb+3.17+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Nb4O11 by Materials Project

Li2Nb4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.71 Å. There are two inequivalent Nb5+ sites. In the first 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 1.77–2.50 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4NbO4 by Materials Project

Li4NbO4 crystallizes in the orthorhombic Cmcm 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 four equivalent NbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. Nb4+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing OLi4Nb trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb2O4 by Materials Project

LiNb2O4 crystallizes in the monoclinic Pm 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 six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are four shorter (2.18 Å) and two longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. There are four inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are three shorter (2.11 Å) and three longer (2.14 Å) Nb–O bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Nb–O bond distances ranging from 2.11–2.14 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are three shorter (2.11 Å) and three longer (2.14 Å) Nb–O bond lengths. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Nb–O bond distances ranging from 2.11–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Nb3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Nb3 square pyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.50+ atoms to form a mixture of corner and edge-sharing OLi2Nb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO3 by Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the monoclinic Cc 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 four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four NbO6 octahedra and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Nb12O24 by Materials Project

Li7Nb12O24 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 six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. There are six inequivalent Nb+3.42+ sites. In the first Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the second Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 2.13–2.16 Å. In the third Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the fourth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the fifth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the sixth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5NbO5 by Materials Project

Li5NbO5 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 five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with three equivalent NbO6 octahedra, edges with three equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.16 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with six equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Nb5+ atoms to form a mixture of corner and edge-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5NbO5 by Materials Project

Li5NbO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent NbO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO5 square pyramids, an edgeedge with one LiO5 trigonal bipyramid, an edgeedge with one NbO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent NbO5 trigonal bipyramids, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.35 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, edges with four equivalent LiO5 square pyramids, edges with two equivalent NbO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are one shorter (2.01 Å) and four longer (2.09 Å) Li–O bond lengths. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with six equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO5 square pyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.89–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form OLi4Nb trigonal bipyramids that share corners with three OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with six OLi5Nb octahedra, and an edgeedge with one OLi4Nb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–68°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form distorted OLi5Nb octahedra that share corners with four OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with four OLi5Nb octahedra, and edges with four equivalent OLi4Nb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–33°. In the third O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form distorted OLi5Nb octahedra that share corners with four equivalent OLi5Nb octahedra, corners with two equivalent OLi4Nb trigonal bipyramids, edges with four equivalent OLi5Nb octahedra, and edges with four equivalent OLi4Nb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–33°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Nb4O11 by Materials Project

Li2Nb4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. There are three inequivalent Nb5+ sites. In the first 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 1.97–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO7 pentagonal bipyramids and corners with six equivalent LiO4 trigonal pyramids. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.99–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. 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 to one Li1+ and three Nb5+ atoms to form distorted corner-sharing OLiNb3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb10O18 by Materials Project

LiNb10O18 crystallizes in the monoclinic P2_1/c 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 2.75 Å. There are five inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with five NbO5 square pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.05–2.20 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, edges with two NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.16 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb7O19 by Materials Project

Li3Nb7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.94–2.48 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. All Nb–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb5O8 by Materials Project

LiNb5O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.97 Å. There are five inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.02–2.09 Å. In the second Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.16 Å. In the third Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. In the fourth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.17 Å. In the fifth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb3+ atoms. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to four Nb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb8O10 by Materials Project

LiNb8O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent NbO5 square pyramids. All Li–O bond lengths are 1.98 Å. There are two inequivalent Nb+2.38+ sites. In the first Nb+2.38+ site, Nb+2.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent LiO4 tetrahedra and edges with four equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.09–2.27 Å. In the second Nb+2.38+ site, Nb+2.38+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.16–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to four Nb+2.38+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+2.38+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.38+ atoms.

36 MATERIALS SCIENCE↗