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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrMgNi4 by Materials Project

PrMgNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Ni atoms. All Mg–Pr bond lengths are 3.10 Å. All Mg–Ni bond lengths are 2.96 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Pr–Ni bond lengths are 2.97 Å. Ni is bonded to three equivalent Mg, three equivalent Pr, and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiPr3Mg3Ni6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgNi2 by Materials Project

MgPr2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing MgPr8Ni4 cuboctahedra. All Mg–Pr bond lengths are 3.40 Å. All Mg–Ni bond lengths are 3.01 Å. Pr is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Ni atoms. There are two shorter (2.94 Å) and four longer (2.98 Å) Pr–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Ni atom. The Ni–Ni bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMg2Ni9 by Materials Project

PrMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.82 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.17 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Pr, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiPr2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiPr2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗