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DOE OSTI2020

Materials Data on TiNF by Materials Project

TiNF crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNF sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiN4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ti–N bond lengths are 2.01 Å. Both Ti–F bond lengths are 2.04 Å. N3- is bonded to four equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 trigonal pyramids. F1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TiNF by Materials Project

TiNF crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent N3- and two equivalent F1- atoms to form distorted corner-sharing TiN3F2 trigonal bipyramids. There is one shorter (1.81 Å) and two longer (2.07 Å) Ti–N bond length. Both Ti–F bond lengths are 1.96 Å. N3- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗