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DOE OSTI2020

Materials Data on CaTiF6 by Materials Project

CaTiF6 is High-temperature superconductor-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.28 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.89 Å. F1- is bonded in a linear geometry to one Ca2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaTiF6 by Materials Project

CaTiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ca–F bond lengths are 2.27 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗