Materials Data on Nd2H5 by Materials Project

Abstract

Nd2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of Nd–H bond distances ranging from 2.33–2.74 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of Nd–H bond distances ranging from 2.33–2.71 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four Nd+2.50+ atoms to form HNd4 tetrahedra that share corners with six equivalent HNd6 octahedra, corners with sixteen equivalent HNd4 tetrahedra, edges with six equivalent HNd4 tetrahedra, and faces with two equivalent HNd6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. In the second H1- site, H1- is bonded to six Nd+2.50+ atoms to form HNd6 octahedra that share corners with four equivalent HNd6 octahedra, corners with twenty-four equivalent HNd4 tetrahedra, edges with four equivalent HNd6 octahedra, and faces with eight equivalent HNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–2°.