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Materials Data on PrGa3Ni by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1654403· OSTI ID:1654403
PrNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Pr–Ni bond lengths are 3.36 Å. There are eight shorter (3.22 Å) and four longer (3.36 Å) Pr–Ga bond lengths. Ni is bonded to four equivalent Pr and eight Ga atoms to form distorted NiPr4Ga8 cuboctahedra that share corners with four equivalent GaPr4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Ni4 cuboctahedra, faces with four equivalent NiPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.96 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Ni, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Pr, four equivalent Ni, and four equivalent Ga atoms to form GaPr4Ga4Ni4 cuboctahedra that share corners with four equivalent NiPr4Ga8 cuboctahedra, corners with twelve equivalent GaPr4Ga4Ni4 cuboctahedra, edges with two equivalent NiPr4Ga8 cuboctahedra, faces with four equivalent NiPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Ni4 cuboctahedra.
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:
1654403
Report Number(s):
mp-1220010
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ga-Ni-Pr
PrGa3Ni
crystal structure