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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UGa5Ir by Materials Project

UIrGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form distorted 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 (2.96 Å) and four longer (3.07 Å) U–Ga bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ir, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded to four equivalent U and eight equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(Ga3Ir)3 by Materials Project

U2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of U–Ga bond distances ranging from 3.01–3.20 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.68 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.55–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Ir, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent U, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent U, three Ir, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗