Materials Data on PrAs2Pd3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1719467· OSTI ID:1719467

PrPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Pr–Pd bond distances ranging from 3.25–3.64 Å. There are a spread of Pr–As bond distances ranging from 3.17–3.28 Å. In the second Pr site, Pr is bonded to six Pd and six As atoms to form PrAs6Pd6 cuboctahedra that share edges with four equivalent PdPr4As4Pd4 cuboctahedra and faces with two equivalent PrAs6Pd6 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.22 Å) Pr–Pd bond lengths. There are two shorter (3.21 Å) and four longer (3.22 Å) Pr–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Pr, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.02 Å. There are two shorter (2.58 Å) and two longer (2.67 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pr, five Pd, and four As atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.45–2.71 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three Pr, five Pd, and four As atoms. The Pd–Pd bond length is 2.80 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.77 Å. In the fourth Pd site, Pd is bonded to four equivalent Pr, four equivalent Pd, and four As atoms to form distorted PdPr4As4Pd4 cuboctahedra that share edges with four equivalent PrAs6Pd6 cuboctahedra and faces with two equivalent PdPr4As4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.76 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pr, one Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.52–2.62 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Pr and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Pr and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Pr and seven 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: 1719467
• Report Number(s): mp-1209563
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Pd-Pr
PrAs2Pd3
crystal structure