Materials Data on BaYb2O4 by Materials Project

Abstract

BaYb2O4 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 2.74–2.87 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Yb–O bond distances ranging from 2.28–2.38 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Yb–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Yb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Yb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Yb3+ atoms.