Materials Data on Sm2Si3Pd by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1720596· OSTI ID:1720596

Sm2PdSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Pd and ten Si atoms to form a mixture of face and edge-sharing SmSi10Pd2 cuboctahedra. Both Sm–Pd bond lengths are 3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.19 Å. In the second Sm site, Sm is bonded to four equivalent Pd and eight Si atoms to form a mixture of face and edge-sharing SmSi8Pd4 cuboctahedra. All Sm–Pd bond lengths are 3.19 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.18 Å. Pd is bonded in a 3-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Pd–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to six Sm, two equivalent Pd, and one Si atom. In the third Si site, Si is bonded in a 1-coordinate geometry to six Sm, one Pd, and two equivalent Si 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: 1720596
• Report Number(s): mp-1219181
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pd-Si-Sm
Sm2Si3Pd
crystal structure