Materials Data on TiBi2(O2F)2 by Materials Project

Abstract

Bi2TiO4F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. Both Ti–F bond lengths are 1.99 Å. Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.32 Å. All Bi–F bond lengths are 2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. F1- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.