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DOE OSTI2020

Materials Data on CeMgGa by Materials Project

CeMgGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) Mg–Ga bond lengths. Ce is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.14 Å) and four longer (3.17 Å) Ce–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ce atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Ga by Materials Project

Mg6CeGa 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 to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with four equivalent GaCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with two equivalent GaCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. There are one shorter (3.26 Å) and one longer (3.28 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.30 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with four equivalent GaCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.31 Å. Both Mg–Ce bond lengths are 3.20 Å. Both Mg–Ga bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with six equivalent GaCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg8Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Ce bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent GaCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Ga2 cuboctahedra, and faces with twelve MgCe2Mg8Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.21 Å. Ce is bonded to ten Mg and two equivalent Ga atoms to form CeMg10Ga2 cuboctahedra that share corners with four equivalent GaCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Ga2 cuboctahedra, corners with eight equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent GaCe2Mg10 cuboctahedra, edges with sixteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. Both Ce–Ga bond lengths are 3.21 Å. Ga is bonded to ten Mg and two equivalent Ce atoms to form GaCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with six equivalent GaCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with sixteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Ga by Materials Project

Mg6CeGa 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 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.46 Å. There are one shorter (3.25 Å) and one longer (3.41 Å) Mg–Ce bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with twelve MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.29 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with fourteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.43 Å. Both Mg–Ce bond lengths are 3.24 Å. There are one shorter (3.28 Å) and one longer (3.38 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with fourteen MgCe2Mg8Ga2 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Mg–Ga bond lengths are 3.28 Å. Ce is bonded to ten Mg and two equivalent Ga atoms to form distorted CeMg10Ga2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Ga2 cuboctahedra, edges with ten MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Both Ce–Ga bond lengths are 3.02 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗