Materials Data on Nd2O3 by Materials Project

Abstract

Nd2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent ONd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent ONd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent Nd3+ atoms to form ONd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent ONd6 octahedra, and edges with six equivalent ONd4 tetrahedra.