Materials Data on SrNd2O4 by Materials Project

Abstract

SrNd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.03 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Nd–O bond distances ranging from 2.29–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Nd–O bond distances ranging from 2.34–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Nd3+ atoms to form a mixture of corner and edge-sharing OSr2Nd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms.