Materials Data on Nd14Ag51 by Materials Project

Abstract

Ag51Nd14 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 Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.17–3.45 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.17–3.40 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.18–3.64 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.04–3.45 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.18–3.40 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Nd and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.99 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Nd and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.95 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Nd and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.26 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Nd and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.20 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Nd 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 Nd and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–3.09 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Nd and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.18 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Nd and seven Ag atoms. There are one shorter (2.89 Å) and one longer (2.91 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Nd and eight Ag atoms. There are one shorter (2.97 Å) and two longer (2.99 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded to four Nd and eight Ag atoms to form a mixture of edge and face-sharing AgNd4Ag8 cuboctahedra. There are one shorter (2.80 Å) and one longer (2.81 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Nd and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Nd and eight Ag atoms to form a mixture of edge and face-sharing AgNd4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Nd and six Ag atoms. Both Ag–Ag bond lengths are 2.88 Å.