Materials Data on Th14Ag51 by Materials Project

Abstract

Th14Ag51 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 Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 3.16–3.38 Å. In the second Th site, Th is bonded in a 2-coordinate geometry to fourteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 3.13–3.60 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 2.99–3.41 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 3.19–3.45 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 3.18–3.42 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Th and eight Ag atoms. There are two shorter (2.82 Å) and six longer (2.98 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a distorted q6 geometry to three equivalent Th and eight Ag atoms. There are two shorter (2.81 Å) and six longer (2.92 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Th and seven Ag atoms. There are three shorter (2.91 Å) and three longer (2.98 Å) Ag–Ag bond lengths. In the fourth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Th and seven Ag atoms. There are three shorter (2.88 Å) and three longer (2.98 Å) Ag–Ag bond lengths. In the fifth Ag site, Ag is bonded in a 12-coordinate geometry to four Th and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.14 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Th and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–3.15 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Th and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.03 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Th and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.11 Å. In the ninth Ag site, Ag is bonded to four Th and eight Ag atoms to form a mixture of face and edge-sharing AgTh4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.82–2.85 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to four Th and seven Ag atoms. The Ag–Ag bond length is 3.31 Å. In the eleventh Ag site, Ag is bonded to four Th and eight Ag atoms to form a mixture of face and edge-sharing AgTh4Ag8 cuboctahedra. Both Ag–Ag bond lengths are 2.85 Å. In the twelfth Ag site, Ag is bonded in a 11-coordinate geometry to four Th and seven Ag atoms. The Ag–Ag bond length is 3.27 Å. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Th and four Ag atoms.