Materials Data on BaHo2O4 by Materials Project

Abstract

BaHo2O4 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 2.73–2.95 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ho–O bond distances ranging from 2.26–2.35 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 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 equivalent Ho3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ho3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ho3+ atoms to form distorted edge-sharing OBa2Ho3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ho3+ atoms.