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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↗

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↗

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↗

Materials Data on CeMg2Ni by Materials Project

CeMg2Ni crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms. All Mg–Mg bond lengths are 2.98 Å. All Mg–Ce bond lengths are 2.98 Å. In the second Mg site, Mg is bonded to four equivalent Mg and four equivalent Ni atoms to form distorted edge-sharing MgMg4Ni4 tetrahedra. All Mg–Ni bond lengths are 2.98 Å. Ce is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ni atoms. All Ce–Ni bond lengths are 2.98 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeMg14Ni by Materials Project

Mg14CeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Ni2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.37 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.33 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, two equivalent Ce, and one Ni atom. There are two shorter (3.02 Å) and two longer (3.29 Å) Mg–Mg bond lengths. There are one shorter (3.26 Å) and one longer (3.30 Å) Mg–Ce bond lengths. The Mg–Ni bond length is 2.87 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.50 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.44 Å. The Mg–Ce bond length is 3.24 Å. The Mg–Ni bond length is 3.09 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to nine Mg and one Ni atom. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Ni bond length is 2.87 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. The Mg–Ce bond length is 3.19 Å. Ce is bonded to ten Mg and two equivalent Ni atoms to form distorted CeMg10Ni2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent CeMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. Both Ce–Ni bond lengths are 3.03 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ce2MgNi2 by Materials Project

Ce2Ni2Mg crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ni atoms. There are two shorter (2.97 Å) and two longer (3.00 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.91–3.00 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.80–2.92 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.82–2.90 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.83–2.91 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.80–2.93 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one Ni atom. The Ni–Ni bond length is 2.80 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one Ni atom. The Ni–Ni bond length is 2.75 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ni atom. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ni atom.

36 MATERIALS SCIENCE↗

Materials Data on CeMg6Ni by Materials Project

Mg6CeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg, two equivalent Ce, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.90–3.35 Å. Both Mg–Ce bond lengths are 3.28 Å. The Mg–Ni bond length is 3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ni atoms. There are two shorter (3.06 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. There are one shorter (3.10 Å) and one longer (3.53 Å) Mg–Ce bond lengths. Both Mg–Ni bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.17 Å. Ce is bonded in a 2-coordinate geometry to ten Mg and two equivalent Ni atoms. Both Ce–Ni bond lengths are 2.92 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗