Materials Data on BaTm2O4 by Materials Project

Abstract

BaTm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form distorted edge-sharing OBa2Tm3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tm3+ atoms.