Materials Data on Sm14Ag51 by Materials Project

Abstract

Ag51Sm14 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 Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.15–3.43 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.14–3.37 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.16–3.67 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.02–3.43 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Sm–Ag bond distances ranging from 3.16–3.36 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Sm and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.97 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Sm 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 Sm and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.20 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Sm and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.16 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Sm 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 Sm and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–3.10 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Sm and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.12 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Sm and seven Ag atoms. Both Ag–Ag bond lengths are 2.90 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Sm and eight Ag atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded to four Sm and eight Ag atoms to form a mixture of face and edge-sharing AgSm4Ag8 cuboctahedra. There are one shorter (2.79 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 Sm and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Sm and eight Ag atoms to form a mixture of face and edge-sharing AgSm4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Sm and six Ag atoms. Both Ag–Ag bond lengths are 2.85 Å.