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DOE OSTI2020

Materials Data on PmAg3 by Materials Project

PmAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.06 Å) and six longer (3.53 Å) Pm–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Pm and four equivalent Ag atoms to form a mixture of distorted face, edge, and corner-sharing AgPm4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.06 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PmAg3 by Materials Project

PmAg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to twelve equivalent Ag atoms to form a mixture of face and corner-sharing PmAg12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.27 Å) Pm–Ag bond lengths. Ag is bonded in a 4-coordinate geometry to four equivalent Pm and six equivalent Ag atoms. All Ag–Ag bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗