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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLi2TiF6 by Materials Project

(Li)2NaTiF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one NaTiF6 framework. In the NaTiF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.17 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.96 Å. F1- is bonded in a linear geometry to one Na1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiTiF6 by Materials Project

Na2LiTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TiF6 octahedra. All Na–F bond lengths are 2.81 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.00 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Ti3+ atom.

36 MATERIALS SCIENCE↗