Materials Data on Sm4In21Pd10 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654532· OSTI ID:1654532

Sm4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.36 Å) and two longer (3.43 Å) Sm–Pd bond lengths. There are a spread of Sm–In bond distances ranging from 3.23–3.61 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.34 Å) and two longer (3.42 Å) Sm–Pd bond lengths. There are a spread of Sm–In bond distances ranging from 3.18–3.91 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.85 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 2.83–2.92 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.87 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–3.33 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.88 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 Sm and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Sm, 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 4-coordinate geometry to three Sm and four Pd atoms. In the sixth In site, In is bonded in a distorted trigonal non-coplanar geometry to one Sm and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. Both In–In bond lengths are 3.20 Å. In the tenth In site, In is bonded in a 4-coordinate geometry to three equivalent Sm, four Pd, and five In atoms. Both In–In bond lengths are 3.23 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Pd atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1654532
• Report Number(s): mp-1179485
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Pd-Sm
Sm4In21Pd10
crystal structure