Materials Data on Y14Ag51 by Materials Project

Abstract

Ag51Y14 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 Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.11–3.42 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.09–3.37 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.11–3.63 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 2.99–3.42 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.13–3.33 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Y and eight Ag atoms. There are two shorter (2.81 Å) and six longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Y and eight Ag atoms. There are two shorter (2.81 Å) and six longer (2.93 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.13 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.11 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Y 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 Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–3.07 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Y and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–3.09 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Y and eight Ag atoms. There are one shorter (2.92 Å) and two longer (2.93 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded to four Y and eight Ag atoms to form a mixture of edge and face-sharing AgY4Ag8 cuboctahedra. There are one shorter (2.76 Å) and one longer (2.78 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Y and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Y and eight Ag atoms to form a mixture of edge and face-sharing AgY4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Y and six Ag atoms. Both Ag–Ag bond lengths are 2.84 Å.