Materials Data on ErSiPd by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192327· OSTI ID:1192327

ErPdSi crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Si atoms. All Er–Pd bond lengths are 3.18 Å. There are four shorter (2.95 Å) and two longer (2.96 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are two shorter (3.05 Å) and four longer (3.09 Å) Er–Pd bond lengths. There are four shorter (3.07 Å) and two longer (3.14 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Er–Pd bond distances ranging from 2.88–3.09 Å. There are a spread of Er–Si bond distances ranging from 3.00–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Er, one Pd, and three Si atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.50 Å) and one longer (2.52 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.52–2.75 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Er, three Pd, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Er and four 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: 1192327
• Report Number(s): mp-17093
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Pd-Si
ErSiPd
crystal structure