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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaCu3 by Materials Project

Cu3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent Ga atoms to form CuGa4Cu8 cuboctahedra that share corners with four equivalent GaCu12 cuboctahedra, corners with fourteen equivalent CuGa4Cu8 cuboctahedra, edges with six equivalent GaCu12 cuboctahedra, edges with twelve CuGa4Cu8 cuboctahedra, faces with four equivalent GaCu12 cuboctahedra, and faces with sixteen CuGa4Cu8 cuboctahedra. There are six shorter (2.59 Å) and two longer (2.63 Å) Cu–Cu bond lengths. There are two shorter (2.60 Å) and two longer (2.61 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ga atoms to form CuGa4Cu8 cuboctahedra that share corners with four equivalent GaCu12 cuboctahedra, corners with fourteen CuGa4Cu8 cuboctahedra, edges with six equivalent GaCu12 cuboctahedra, edges with twelve equivalent CuGa4Cu8 cuboctahedra, faces with four equivalent GaCu12 cuboctahedra, and faces with sixteen CuGa4Cu8 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.61 Å) Cu–Ga bond lengths. Ga is bonded to twelve Cu atoms to form GaCu12 cuboctahedra that share corners with six equivalent GaCu12 cuboctahedra, corners with twelve CuGa4Cu8 cuboctahedra, edges with eighteen CuGa4Cu8 cuboctahedra, faces with eight equivalent GaCu12 cuboctahedra, and faces with twelve CuGa4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GaCu3)2 by Materials Project

U(Cu3Ga)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to fifteen Cu and four Ga atoms. There are a spread of U–Cu bond distances ranging from 3.01–3.26 Å. There are one shorter (3.42 Å) and three longer (3.44 Å) U–Ga bond lengths. In the second U site, U is bonded in a 9-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are a spread of U–Cu bond distances ranging from 3.02–3.35 Å. All U–Ga bond lengths are 3.29 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to two U, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.66 Å. There are a spread of Cu–Ga bond distances ranging from 2.44–2.77 Å. In the second Cu site, Cu is bonded to three U, six Cu, and three Ga atoms to form a mixture of edge, corner, and face-sharing CuU3Ga3Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.49 Å. There are two shorter (2.61 Å) and one longer (2.89 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three U, six Cu, and two equivalent Ga atoms. Both Cu–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two U, eight Cu, and one Ga atom. The Ga–Ga bond length is 2.95 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one U, nine Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCu3 by Materials Project

Cu3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to eight equivalent Cu and four equivalent Ga atoms to form CuGa4Cu8 cuboctahedra that share corners with twelve equivalent CuGa4Cu8 cuboctahedra, edges with eight equivalent GaCu12 cuboctahedra, edges with sixteen equivalent CuGa4Cu8 cuboctahedra, faces with four equivalent GaCu12 cuboctahedra, and faces with fourteen equivalent CuGa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. All Cu–Ga bond lengths are 2.61 Å. Ga is bonded to twelve equivalent Cu atoms to form GaCu12 cuboctahedra that share corners with twelve equivalent GaCu12 cuboctahedra, edges with twenty-four equivalent CuGa4Cu8 cuboctahedra, faces with six equivalent GaCu12 cuboctahedra, and faces with twelve equivalent CuGa4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗