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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeGaCu4 by Materials Project

CeCu4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to fourteen Cu and four equivalent Ga atoms. There are a spread of Ce–Cu bond distances ranging from 2.95–3.30 Å. All Ce–Ga bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent Cu, and two equivalent Ga atoms. All Cu–Cu bond lengths are 2.55 Å. Both Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form CuCe4Ga2Cu6 cuboctahedra that share corners with four equivalent GaCe4Cu8 cuboctahedra, corners with twelve equivalent CuCe4Ga2Cu6 cuboctahedra, edges with four equivalent GaCe4Cu8 cuboctahedra, edges with six equivalent CuCe4Ga2Cu6 cuboctahedra, faces with four equivalent GaCe4Cu8 cuboctahedra, and faces with six equivalent CuCe4Ga2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. Both Cu–Ga bond lengths are 2.56 Å. Ga is bonded to four equivalent Ce and eight Cu atoms to form distorted GaCe4Cu8 cuboctahedra that share corners with eight equivalent CuCe4Ga2Cu6 cuboctahedra, corners with eight equivalent GaCe4Cu8 cuboctahedra, edges with two equivalent GaCe4Cu8 cuboctahedra, edges with eight equivalent CuCe4Ga2Cu6 cuboctahedra, faces with two equivalent GaCe4Cu8 cuboctahedra, and faces with eight equivalent CuCe4Ga2Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaCu4 by Materials Project

CeCu4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are three shorter (3.02 Å) and twelve longer (3.31 Å) Ce–Cu bond lengths. All Ce–Ga bond lengths are 3.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, six equivalent Cu, and three equivalent Ga atoms to form distorted CuCe3Ga3Cu6 cuboctahedra that share corners with nine equivalent GaCe3Cu9 cuboctahedra, corners with twelve equivalent CuCe4Ga2Cu6 cuboctahedra, edges with six equivalent CuCe3Ga3Cu6 cuboctahedra, faces with three equivalent GaCe3Cu9 cuboctahedra, and faces with twenty CuCe3Ga3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 3.02 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form CuCe4Ga2Cu6 cuboctahedra that share corners with four equivalent GaCe3Cu9 cuboctahedra, corners with twenty CuCe3Ga3Cu6 cuboctahedra, edges with ten equivalent CuCe4Ga2Cu6 cuboctahedra, faces with six equivalent GaCe3Cu9 cuboctahedra, and faces with sixteen CuCe3Ga3Cu6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.54 Å. Ga is bonded to three equivalent Ce and nine Cu atoms to form distorted GaCe3Cu9 cuboctahedra that share corners with twenty-one CuCe3Ga3Cu6 cuboctahedra, edges with six equivalent GaCe3Cu9 cuboctahedra, faces with two equivalent GaCe3Cu9 cuboctahedra, and faces with twenty-one CuCe3Ga3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗