Materials Data on TmTaO4 by Materials Project

Abstract

TmTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.87 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 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 in a distorted trigonal non-coplanar geometry to one Tm3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Tm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ta5+ atom.