Materials Data on SmTaO4 by Materials Project

Abstract

SmTaO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.60 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of Ta–O bond distances ranging from 1.92–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to three equivalent Sm3+ and one Ta5+ atom to form corner-sharing OSm3Ta tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.