Materials Data on NdGaSb2 by Materials Project

Abstract

NdGaSb2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.28 Å) and four longer (3.35 Å) Nd–Sb bond lengths. Ga3+ is bonded in a bent 120 degrees geometry to two equivalent Sb3- atoms. Both Ga–Sb bond lengths are 2.77 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded to four equivalent Nd3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SbNd4Ga2 pentagonal pyramids.