Materials Data on PrGa2Ni3 by Materials Project

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

DOI:https://doi.org/10.17188/1721050· OSTI ID:1721050

PrNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.17 Å) Pr–Ni bond lengths. There are three shorter (3.27 Å) and six longer (3.31 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni atoms. There are six shorter (2.85 Å) and six longer (3.33 Å) Pr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Pr, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.98 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.49 Å. In the second Ni site, Ni is bonded to four Pr, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiPr4Ga4Ni4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Pr, six Ni, and two equivalent Ga 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: 1721050
• Report Number(s): mp-1220050
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Ni-Pr
PrGa2Ni3
crystal structure