Materials Data on TmTaO4 by Materials Project

Abstract

TmTaO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.54 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Ta–O bond distances ranging from 1.88–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Ta5+ atom to form corner-sharing OTm3Ta tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.