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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.57 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cu–F bond distances ranging from 1.93–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.94–2.20 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cu–F bond distances ranging from 1.94–2.29 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.90–2.43 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form distorted corner-sharing FLi2Cu2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.89–2.03 Å. Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent CuF6 octahedra, corners with six equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are three shorter (1.97 Å) and three longer (2.23 Å) Li–F bond lengths. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six equivalent CuF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (2.02 Å) and three longer (2.05 Å) Cu–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.51 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Li–F bond distances ranging from 1.88–2.18 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–F bond distances ranging from 2.02–2.66 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Cu–F bond distances ranging from 1.92–2.16 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Cu–F bond distances ranging from 1.94–2.14 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Cu–F bond distances ranging from 1.88–2.42 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Cu–F bond distances ranging from 1.88–2.45 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi3Cu2 trigonal bipyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 is Sylvanite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four CuF6 octahedra, edges with four CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Li–F bond distances ranging from 1.94–2.23 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with eight CuF6 octahedra, edges with two CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with eight CuF6 octahedra, edges with two CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Li–F bond distances ranging from 1.92–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four CuF6 octahedra, edges with four CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Li–F bond distances ranging from 1.93–2.31 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with six LiF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Cu–F bond distances ranging from 1.92–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with six LiF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.33 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with six LiF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.34 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with six LiF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Cu–F bond distances ranging from 1.92–2.37 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF3 by Materials Project

LiCuF3 is Ilmenite-like structured and crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra, edges with three equivalent CuF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Li–F bond distances ranging from 1.92–2.09 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent CuF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗