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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UGa5Co by Materials Project

UCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.95 Å) and four longer (3.00 Å) U–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Co, and seven Ga atoms. All Ga–Ga bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Ga12Co by Materials Project

U4CoGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with twelve equivalent UGa12 cuboctahedra, edges with twelve equivalent GaU4Ga8 cuboctahedra, faces with six equivalent UGa12 cuboctahedra, faces with six equivalent GaU4Ga8 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.04 Å) U–Ga bond lengths. Co is bonded to six equivalent Ga atoms to form CoGa6 octahedra that share corners with twenty-four equivalent GaU4Ga8 cuboctahedra and faces with eight equivalent UGa12 cuboctahedra. All Co–Ga bond lengths are 2.41 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form distorted GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with eight equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with six equivalent GaU4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.84 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent U, one Co, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGaCo by Materials Project

UCoGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 11-coordinate geometry to five Co and six Ga atoms. There are one shorter (2.78 Å) and four longer (2.82 Å) U–Co bond lengths. There are two shorter (2.98 Å) and four longer (3.13 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Co and six Ga atoms. There are a spread of U–Co bond distances ranging from 2.76–2.83 Å. There are a spread of U–Ga bond distances ranging from 3.00–3.15 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six U and three Ga atoms. All Co–Ga bond lengths are 2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are two shorter (2.53 Å) and four longer (2.55 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six U, four Co, and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Co4 cuboctahedra. Both Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded to six U, four Co, and two Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Co4 cuboctahedra. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗