Materials Data on TiNCl by Materials Project
TiNCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNCl sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TiN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and two longer (2.02 Å) Ti–N bond lengths. Both Ti–Cl bond lengths are 2.46 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.
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