Materials Data on Pr14Ag51 by Materials Project

Abstract

Ag51Pr14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.18–3.44 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.17–3.40 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.19–3.65 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.05–3.45 Å. In the fifth Pr site, Pr is bonded in a 9-coordinate geometry to fifteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.19–3.41 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Pr and eight Ag atoms. There are two shorter (2.79 Å) and six longer (3.00 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Pr and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.28 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.23 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Pr and seven Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.10 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Pr and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.19 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Pr and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.02 Å. In the tenth Ag site, Ag is bonded to four Pr and eight Ag atoms to form a mixture of edge and face-sharing AgPr4Ag8 cuboctahedra. There are one shorter (2.81 Å) and one longer (2.82 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Pr and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Pr and eight Ag atoms to form a mixture of edge and face-sharing AgPr4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Pr and six Ag atoms. Both Ag–Ag bond lengths are 2.87 Å.