Materials Data on BaNd2O4 by Materials Project

Abstract

BaNd2O4 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 2.79–3.06 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.34–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing OBa2Nd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms.