Materials Data on TiH2N2OF4 by Materials Project

Abstract

(TiOF4)4(N2)3(NH4)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six ammonia molecules; two ammonium molecules; and two TiOF4 ribbons oriented in the (0, 1, 0) direction. In each TiOF4 ribbon, Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 30°. Both Ti–O bond lengths are 2.02 Å. All Ti–F bond lengths are 1.86 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.