Materials Data on Nd4In21Pd10 by Materials Project

Abstract

Nd4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.39 Å) and two longer (3.47 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.23–3.62 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.36 Å) and two longer (3.45 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.20–3.89 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.91 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.89 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Nd and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–3.30 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.89 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to one Nd and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Nd and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Nd, five Pd, and one In atom. The In–In bond length is 3.25 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to three Nd and four Pd atoms. In the sixth In site, In is bonded in a distorted trigonal non-coplanar geometry to one Nd and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Nd and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Nd and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Nd, four Pd, and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the tenth In site, In is bonded in a 4-coordinate geometry to three equivalent Nd, four Pd, and five In atoms. Both In–In bond lengths are 3.26 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Pd atoms.