Materials Data on PrNi3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743196· OSTI ID:1743196

PrNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.90 Å) and twelve longer (3.22 Å) Pr–Ni bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.90–3.19 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Pr and six equivalent Ni atoms to form NiPr6Ni6 cuboctahedra that share corners with twelve equivalent NiPr5Ni7 cuboctahedra, edges with six equivalent NiPr6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.59 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. There are three shorter (2.46 Å) and three longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Pr and seven Ni atoms to form NiPr5Ni7 cuboctahedra that share corners with seventeen NiPr6Ni6 cuboctahedra, edges with eight equivalent NiPr5Ni7 cuboctahedra, and faces with fourteen NiPr6Ni6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ni bond lengths.

• 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: 1743196
• Report Number(s): mp-1102445
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Pr
PrNi3
crystal structure