Materials Data on Yb14Hg51 by Materials Project

Abstract

Yb14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.78 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.67 Å. In the third Yb site, Yb is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.27–3.59 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.23–3.66 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.36–3.62 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.33 Å. In the second Hg site, Hg is bonded to four Yb and eight Hg atoms to form distorted face-sharing HgYb4Hg8 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 2.90–3.28 Å. In the third Hg site, Hg is bonded in a 12-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.13 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.31 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.36 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.34 Å. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and six Hg atoms. The Hg–Hg bond length is 3.06 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and four Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. In the twelfth Hg site, Hg is bonded in a 4-coordinate geometry to four Yb and four Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Yb and six Hg atoms. Both Hg–Hg bond lengths are 2.96 Å.