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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U4Ga12Fe by Materials Project

U4FeGa12 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 FeGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.04 Å) U–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaU4Ga8 cuboctahedra and faces with eight equivalent UGa12 cuboctahedra. All Fe–Ga bond lengths are 2.43 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 FeGa6 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 (2.83 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, one Fe, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GaFe)6 by Materials Project

UFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.28 Å) U–Fe bond lengths. There are a spread of U–Ga bond distances ranging from 2.90–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, four Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.63 Å. In the second Fe site, Fe is bonded to two equivalent U, four equivalent Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.60–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one U, six Fe, and three Ga atoms. There are one shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, six Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.98 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to one U, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGaFe by Materials Project

UFeGa 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 5-coordinate geometry to five Fe and six Ga atoms. There are four shorter (2.78 Å) and one longer (2.80 Å) U–Fe bond lengths. There are two shorter (2.99 Å) and four longer (3.12 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Fe and six Ga atoms. There are a spread of U–Fe bond distances ranging from 2.76–2.80 Å. There are two shorter (2.99 Å) and four longer (3.12 Å) U–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six U and three Ga atoms. All Fe–Ga bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are two shorter (2.51 Å) and four longer (2.52 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six U, four Fe, and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Fe4 cuboctahedra. Both Ga–Ga bond lengths are 2.69 Å. In the second Ga site, Ga is bonded to six U, four Fe, and two Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Fe4 cuboctahedra. The Ga–Ga bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGa5Fe by Materials Project

UFeGa5 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 (2.97 Å) and four longer (3.03 Å) U–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.50 Å. There are four 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 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗