Materials Data on Dy14Ag51 by Materials Project

Abstract

Dy14Ag51 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 Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.12–3.42 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.10–3.36 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.11–3.63 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 2.99–3.41 Å. In the fifth Dy site, Dy is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.13–3.32 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.11 Å. In the second Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.10 Å. In the third Ag site, Ag is bonded to four Dy and eight Ag atoms to form a mixture of face and edge-sharing AgDy4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.76–2.93 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to four Dy and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.09 Å. In the fifth Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.07 Å. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to four Dy and eight Ag atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Ag–Ag bond lengths. In the seventh Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–2.93 Å. In the eighth Ag site, Ag is bonded to four Dy and eight Ag atoms to form a mixture of face and edge-sharing AgDy4Ag8 cuboctahedra. In the ninth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Dy and eight Ag atoms. Both Ag–Ag bond lengths are 2.81 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Dy and eight Ag atoms. Both Ag–Ag bond lengths are 2.81 Å. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Dy and seven Ag atoms. In the twelfth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Dy and seven Ag atoms. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Dy and six Ag atoms. Both Ag–Ag bond lengths are 2.85 Å.