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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb(GaFe)6 by Materials Project

TbFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Ga atoms to form distorted TbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent TbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeTb2Ga6Fe4 cuboctahedra, and faces with two equivalent TbGa8Fe12 hexagonal bipyramids. There are four shorter (3.25 Å) and eight longer (3.29 Å) Tb–Fe bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.83–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Ga atoms to form FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with seven FeTb2Ga6Fe4 cuboctahedra, faces with nine FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.58–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ga atoms to form distorted FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with six FeTb2Ga6Fe4 cuboctahedra, faces with ten FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.53 Å) and four longer (2.60 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, six Fe, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.69 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to one Tb, six Fe, and one Ga atom. The Ga–Ga bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGaFe by Materials Project

TbFeGa is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to six equivalent Fe and six equivalent Ga atoms to form a mixture of face and edge-sharing TbGa6Fe6 cuboctahedra. All Tb–Fe bond lengths are 3.05 Å. All Tb–Ga bond lengths are 3.05 Å. Fe is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ga atoms. All Fe–Ga bond lengths are 2.43 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Ga12Fe by Materials Project

Tb4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, edges with twelve equivalent GaTb4Ga8 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, faces with six equivalent GaTb4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Tb–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaTb4Ga8 cuboctahedra and faces with eight equivalent TbGa12 cuboctahedra. All Fe–Ga bond lengths are 2.44 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tb and eight Ga atoms to form distorted GaTb4Ga8 cuboctahedra that share corners with four equivalent GaTb4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent TbGa12 cuboctahedra, edges with eight equivalent GaTb4Ga8 cuboctahedra, faces with four equivalent TbGa12 cuboctahedra, and faces with six equivalent GaTb4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.85 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Fe, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ga8Fe by Materials Project

Tb2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of corner and face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.00–3.06 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–3.02 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and two longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are two shorter (2.99 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. Both Ga–Ga bond lengths are 2.99 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and four Ga atoms.

36 MATERIALS SCIENCE↗