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DOE OSTI2020

Materials Data on CeMgNi4 by Materials Project

CeMgNi4 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 Ce and twelve equivalent Ni atoms. All Mg–Ce bond lengths are 3.04 Å. All Mg–Ni bond lengths are 2.91 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Ce–Ni bond lengths are 2.91 Å. Ni is bonded to three equivalent Mg, three equivalent Ce, and six equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiCe3Mg3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.50 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg2Ni9 by Materials Project

CeMg2Ni9 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 a spread of Mg–Ni bond distances ranging from 2.80–2.84 Å. Ce is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.15 Å) Ce–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Ce, and seven Ni atoms to form NiCe2Mg3Ni7 cuboctahedra that share corners with seventeen NiMg6Ni6 cuboctahedra, edges with eight equivalent NiCe2Mg3Ni7 cuboctahedra, and faces with fourteen NiCe2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bond lengths are 2.80 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 NiCe2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2MgNi2 by Materials Project

Ce2Ni2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.96 Å. Ce is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.82 Å) and four longer (2.89 Å) Ce–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ce, and one Ni atom. The Ni–Ni bond length is 2.74 Å.

36 MATERIALS SCIENCE↗