Materials Data on Y2Si3Pd by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754234· OSTI ID:1754234

Y2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing YSi8Pd4 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.20 Å) Y–Pd bond lengths. There are four shorter (3.05 Å) and four longer (3.15 Å) Y–Si bond lengths. In the second Y site, Y is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing YSi12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.09 Å) Y–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Pd–Si bond lengths are 2.41 Å. Si is bonded in a 1-coordinate geometry to six Y, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å.

• 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: 1754234
• Report Number(s): mp-1207726
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pd-Si-Y
Y2Si3Pd
crystal structure