Materials Data on GdAs2Pd3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281434· OSTI ID:1281434

GdPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Gd–Pd bond distances ranging from 3.15–3.52 Å. There are a spread of Gd–As bond distances ranging from 3.04–3.15 Å. In the second Gd site, Gd is bonded to six Pd and six As atoms to form GdAs6Pd6 cuboctahedra that share edges with four equivalent PdGd4As4Pd4 cuboctahedra and faces with two equivalent GdAs6Pd6 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.09 Å) Gd–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.11 Å) Gd–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Gd, one Pd, and four As atoms. The Pd–Pd bond length is 2.70 Å. There are a spread of Pd–As bond distances ranging from 2.43–2.53 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three Gd, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.89 Å. There are two shorter (2.49 Å) and two longer (2.58 Å) Pd–As bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Gd, five Pd, and four As atoms. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.35–2.62 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to three Gd, five Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.44–2.68 Å. In the fifth Pd site, Pd is bonded to four equivalent Gd, four equivalent Pd, and four As atoms to form distorted PdGd4As4Pd4 cuboctahedra that share edges with four equivalent GdAs6Pd6 cuboctahedra and faces with two equivalent PdGd4As4Pd4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.67 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 two equivalent Gd and seven Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Gd and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to three Gd and six 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: 1281434
• Report Number(s): mp-662714
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Gd-Pd
GdAs2Pd3
crystal structure