Materials Data on Ta2Mo2O11 by Materials Project

Abstract

Ta2Mo2O11 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ta2Mo2O11 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (2.06 Å) Ta–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.