Materials Data on Nd3Fe3Sb7 by Materials Project

Abstract

Nd3Fe3Sb7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.57- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.57 Å. Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb+2.57- atoms. There are a spread of Fe–Sb bond distances ranging from 2.62–2.98 Å. There are three inequivalent Sb+2.57- sites. In the first Sb+2.57- site, Sb+2.57- is bonded to six equivalent Nd3+ atoms to form distorted face-sharing SbNd6 pentagonal pyramids. In the second Sb+2.57- site, Sb+2.57- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb+2.57- atoms. There are two shorter (3.01 Å) and two longer (3.37 Å) Sb–Sb bond lengths. In the third Sb+2.57- site, Sb+2.57- is bonded in a 5-coordinate geometry to three equivalent Nd3+, four equivalent Fe3+, and two equivalent Sb+2.57- atoms.