Materials Data on NdOF by Materials Project

Abstract

NdOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Nd–O bond lengths are 2.38 Å. There are three shorter (2.55 Å) and one longer (2.56 Å) Nd–F bond lengths. O2- is bonded to four equivalent Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with six equivalent ONd4 tetrahedra, corners with ten equivalent FNd4 tetrahedra, edges with three equivalent ONd4 tetrahedra, and edges with three equivalent FNd4 tetrahedra. F1- is bonded to four equivalent Nd3+ atoms to form distorted FNd4 tetrahedra that share corners with six equivalent FNd4 tetrahedra, corners with ten equivalent ONd4 tetrahedra, edges with three equivalent ONd4 tetrahedra, and edges with three equivalent FNd4 tetrahedra.