Materials Data on BaTm2O4 by Materials Project

Abstract

BaTm2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm 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 2.62–3.11 Å. 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 0–41°. There are a spread of Tm–O bond distances ranging from 2.19–2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tm3+ atoms to form distorted OBa2Tm4 octahedra that share corners with two equivalent OBa2Tm4 octahedra, edges with two equivalent OBa2Tm4 octahedra, and edges with four equivalent OBa2Tm2 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Tm3+ atoms to form distorted OBa2Tm2 tetrahedra that share corners with two equivalent OBa2Tm2 tetrahedra and edges with four equivalent OBa2Tm4 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tm3+ atoms.