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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Nb(CuO2)4 by Materials Project

Li3Nb(CuO2)4 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 CuO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are four shorter (2.15 Å) and two longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are four shorter (2.12 Å) and two longer (2.70 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent NbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.18 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb5+, and two equivalent Cu2+ atoms to form distorted OLi3NbCu2 octahedra that share corners with six equivalent OLi3NbCu2 octahedra and edges with eight equivalent OLi2NbCu3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu2+ atoms to form distorted OLi2NbCu3 octahedra that share corners with six equivalent OLi2NbCu3 octahedra and edges with eight OLi3NbCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4NbCu3O8 by Materials Project

Li4NbCu3O8 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are four shorter (2.12 Å) and two longer (2.57 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 equivalent CuO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.13–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (2.06 Å) and two longer (2.54 Å) Li–O bond lengths. Nb5+ 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are four shorter (2.00 Å) and two longer (2.11 Å) Nb–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Cu–O bond distances ranging from 1.93–2.54 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (2.06 Å) and two longer (2.15 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Cu+2.33+ atoms to form distorted OLi3Cu3 octahedra that share corners with six equivalent OLi3Cu3 octahedra and edges with twelve OLi3NbCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one Nb5+, and two Cu+2.33+ atoms to form distorted OLi3NbCu2 octahedra that share corners with six equivalent OLi3NbCu2 octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, one Nb5+, and two equivalent Cu+2.33+ atoms to form distorted OLi3NbCu2 octahedra that share corners with six equivalent OLi3NbCu2 octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Nb2Cu5O12 by Materials Project

Li5Nb2Cu5O12 crystallizes in the monoclinic C2 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 a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three CuO6 octahedra, edges with two NbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Li–O bond distances ranging from 2.05–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three CuO6 octahedra, edges with two NbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.01–2.43 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 CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 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 four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Cu–O bond distances ranging from 2.04–2.51 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.12 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Cu–O bond distances ranging from 2.01–2.57 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Cu–O bond distances ranging from 1.99–2.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Nb5+, and one Cu+1.80+ atom. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu+1.80+ atoms to form distorted OLi2NbCu3 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, edges with seven OLi2NbCu3 octahedra, and edges with three equivalent OLi2NbCu2 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to three Li1+, one Nb5+, and two Cu+1.80+ atoms to form distorted OLi3NbCu2 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, and edges with seven OLi2NbCu3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourth O2- site, O2- is bonded to two Li1+, one Nb5+, and two Cu+1.80+ atoms to form distorted OLi2NbCu2 square pyramids that share corners with eight OLi2NbCu3 octahedra, a cornercorner with one OLi2NbCu2 square pyramid, edges with six OLi2NbCu3 octahedra, and an edgeedge with one OLi2NbCu2 square pyramid. The corner-sharing octahedra tilt angles range from 11–82°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Cu+1.80+ atoms to form OLi3NbCu2 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, and edges with seven OLi2NbCu3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu+1.80+ atoms to form distorted OLi2NbCu3 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, edges with seven OLi2NbCu3 octahedra, and edges with three equivalent OLi2NbCu2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbCuO4 by Materials Project

LiNbCuO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There is two shorter (1.96 Å) and two longer (2.00 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2NbCu trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbCuO4 by Materials Project

LiNbCuO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.88 Å) and two longer (1.89 Å) Nb–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗