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DOE OSTI2020

Materials Data on FeAg3 by Materials Project

FeAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.80 Å) and six longer (3.23 Å) Fe–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ag atoms. All Ag–Ag bond lengths are 2.80 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeAg by Materials Project

FeAg is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six Ag atoms to form FeFe6Ag6 cuboctahedra that share corners with twelve FeFe6Ag6 cuboctahedra, edges with twelve FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent FeFe6Ag6 cuboctahedra, and faces with twelve AgFe6Ag6 cuboctahedra. All Fe–Fe bond lengths are 2.75 Å. All Fe–Ag bond lengths are 2.81 Å. In the second Fe site, Fe is bonded to ten equivalent Fe and six Ag atoms to form FeFe10Ag6 cuboctahedra that share corners with ten AgFe6Ag6 cuboctahedra, corners with twelve FeFe6Ag6 cuboctahedra, edges with eight AgFe6Ag6 cuboctahedra, edges with sixteen FeFe6Ag6 cuboctahedra, faces with sixteen equivalent FeFe10Ag6 cuboctahedra, and faces with eighteen AgFe6Ag6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.75–5.51 Å. All Fe–Ag bond lengths are 2.81 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with twelve AgFe6Ag6 cuboctahedra, edges with twelve equivalent FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with twelve equivalent FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å. In the second Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Fe bond lengths are 2.81 Å. All Ag–Ag bond lengths are 2.75 Å. In the third Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeAg3 by Materials Project

FeAg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Ag atoms to form FeAg12 cuboctahedra that share corners with six equivalent FeAg12 cuboctahedra, corners with twelve equivalent AgFe4Ag8 cuboctahedra, edges with eighteen equivalent AgFe4Ag8 cuboctahedra, faces with eight equivalent FeAg12 cuboctahedra, and faces with twelve equivalent AgFe4Ag8 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.89 Å) Fe–Ag bond lengths. Ag is bonded to four equivalent Fe and eight equivalent Ag atoms to form AgFe4Ag8 cuboctahedra that share corners with four equivalent FeAg12 cuboctahedra, corners with fourteen equivalent AgFe4Ag8 cuboctahedra, edges with six equivalent FeAg12 cuboctahedra, edges with twelve equivalent AgFe4Ag8 cuboctahedra, faces with four equivalent FeAg12 cuboctahedra, and faces with sixteen equivalent AgFe4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.84–2.94 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3Ag by Materials Project

Fe3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Ag atoms to form FeFe8Ag4 cuboctahedra that share corners with twelve equivalent FeFe8Ag4 cuboctahedra, edges with eight equivalent AgFe12 cuboctahedra, edges with sixteen equivalent FeFe8Ag4 cuboctahedra, faces with four equivalent AgFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Ag4 cuboctahedra. All Fe–Fe bond lengths are 2.67 Å. All Fe–Ag bond lengths are 2.67 Å. Ag is bonded to twelve equivalent Fe atoms to form AgFe12 cuboctahedra that share corners with twelve equivalent AgFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Ag4 cuboctahedra, faces with six equivalent AgFe12 cuboctahedra, and faces with twelve equivalent FeFe8Ag4 cuboctahedra.

36 MATERIALS SCIENCE↗