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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCuOF by Materials Project

LiCuOF crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with six equivalent LiO2F4 octahedra, edges with four equivalent LiO2F4 octahedra, and edges with eight equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and one longer (2.51 Å) Li–O bond lengths. All Li–F bond lengths are 1.98 Å. Cu2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with six equivalent CuO4F2 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight equivalent LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.98 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Cu–F bond lengths. O2- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form OLi2Cu4 octahedra that share corners with six equivalent OLi2Cu4 octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight equivalent FLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Li1+ and two equivalent Cu2+ atoms to form FLi4Cu2 octahedra that share corners with six equivalent FLi4Cu2 octahedra, edges with four equivalent FLi4Cu2 octahedra, and edges with eight equivalent OLi2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu6OF11 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuOF3 by Materials Project

Li3CuOF3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent LiOF5 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Li–O bond length is 2.43 Å. There are four shorter (2.00 Å) and one longer (2.10 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve LiOF5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.07 Å) Li–F bond lengths. Cu2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent CuO4F2 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight equivalent LiOF5 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.99 Å) and three longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.45 Å. O2- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form OLi2Cu4 octahedra that share corners with two equivalent FLi6 octahedra, corners with four equivalent OLi2Cu4 octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight equivalent FLi5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Cu2+ atom to form FLi5Cu octahedra that share corners with six equivalent FLi5Cu octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent OLi2Cu4 octahedra, corners with four equivalent FLi6 octahedra, and edges with twelve FLi5Cu octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗