Materials Data on ZrAsPd by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281626· OSTI ID:1281626

ZrPdAs crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to five Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.04–3.23 Å. There are a spread of Zr–As bond distances ranging from 2.80–2.94 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five As atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Zr–Pd bond lengths. There are one shorter (2.76 Å) and four longer (2.85 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to seven Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.09–3.15 Å. There are a spread of Zr–As bond distances ranging from 2.77–2.87 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two Pd, and four As atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.52–2.64 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–As bond distances ranging from 2.55–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. There are two shorter (2.55 Å) and two longer (2.64 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Zr and three Pd atoms. In the second As site, As is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to five Zr 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: 1281626
• Report Number(s): mp-669436
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Pd-Zr
ZrAsPd
crystal structure