Materials Data on Nd3SbO7 by Materials Project

Abstract

Nd3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one NdO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nd–O bond distances ranging from 2.31–2.61 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.01 Å) and two longer (2.06 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.