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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 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 FeAg3(CN)6 by Materials Project

Fe(Ag(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one iron molecule and three Ag(CN)2 clusters. In each Ag(CN)2 cluster, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.04 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.

36 MATERIALS SCIENCE↗