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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2Ga12Cu by Materials Project

Ce2CuGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.20–3.42 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.04 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and three Ga atoms. The Ga–Ga bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
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 Ce2Ga5Cu3 by Materials Project

Ce2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.29 Å) and two longer (3.34 Å) Ce–Cu bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.22–3.34 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Ce and eight Ga atoms to form distorted CuCe4Ga8 cuboctahedra that share corners with four equivalent CuCe4Ga8 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.99 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form GaCe4Ga4Cu4 cuboctahedra that share corners with four equivalent GaCe4Ga4Cu4 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗