Materials Data on La4In21Pd10 by Materials Project

Abstract

La4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.50 Å) and two longer (3.59 Å) La–Pd bond lengths. There are a spread of La–In bond distances ranging from 3.28–3.70 Å. In the second La site, La is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.43 Å) and two longer (3.54 Å) La–Pd bond lengths. There are a spread of La–In bond distances ranging from 3.29–4.01 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.93 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 2.88–2.94 Å. In the third Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.86–2.92 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent La and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.82–3.29 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.95 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 La and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent La and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two La, five Pd, and one In atom. The In–In bond length is 3.26 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to three La, four Pd, and five In atoms. There are a spread of In–In bond distances ranging from 3.28–3.32 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to one La, four Pd, and two equivalent In atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three La, three Pd, and two equivalent In atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent La and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one La, four Pd, and three In atoms. Both In–In bond lengths are 3.27 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to three equivalent La, four Pd, and five In atoms. Both In–In bond lengths are 3.37 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Pd atoms.