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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2Ga3Fe14 by Materials Project

Y2Fe14Ga3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.89–3.28 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Ga atoms. There are a spread of Y–Fe bond distances ranging from 2.98–3.16 Å. All Y–Ga bond lengths are 3.22 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y, ten Fe, and three equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.28–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.54 Å. Both Fe–Ga bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to three Y, seven Fe, and two equivalent Ga atoms to form distorted FeY3Ga2Fe7 cuboctahedra that share corners with five equivalent GaY2Fe10 cuboctahedra, corners with ten equivalent FeY3Ga2Fe7 cuboctahedra, edges with three equivalent GaY2Fe10 cuboctahedra, edges with five equivalent FeY3Ga2Fe7 cuboctahedra, faces with two equivalent GaY2Fe10 cuboctahedra, and faces with eight equivalent FeY3Ga2Fe7 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Ga bond lengths are 2.48 Å. Ga is bonded to two equivalent Y and ten Fe atoms to form GaY2Fe10 cuboctahedra that share corners with four equivalent GaY2Fe10 cuboctahedra, corners with ten equivalent FeY3Ga2Fe7 cuboctahedra, edges with six equivalent FeY3Ga2Fe7 cuboctahedra, faces with four equivalent FeY3Ga2Fe7 cuboctahedra, and faces with six equivalent GaY2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga12Fe by Materials Project

Y4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY4Ga8 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, faces with six equivalent GaY4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.05 Å) Y–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 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 Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent YGa12 cuboctahedra, edges with eight equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with six equivalent GaY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.84 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Y, one Fe, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga2Fe15 by Materials Project

Y2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Y–Fe bond distances ranging from 2.98–3.32 Å. The Y–Ga bond length is 3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Ga atoms to form distorted FeY2Ga2Fe8 cuboctahedra that share corners with fourteen FeY2Ga2Fe8 cuboctahedra, edges with six equivalent FeY3GaFe8 cuboctahedra, and faces with ten FeY2Ga2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Ga bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Ga atoms. There are four shorter (2.53 Å) and two longer (2.61 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Y, eight Fe, and one Ga atom to form a mixture of edge, face, and corner-sharing FeY3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗