Materials Data on La11Hg45 by Materials Project

Abstract

La11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.25–3.49 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.24–3.93 Å. In the third La site, La is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.41 Å) and twelve longer (3.51 Å) La–Hg bond lengths. In the fourth La site, La is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.46–3.67 Å. In the fifth La site, La is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.26–3.77 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five La and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.26 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent La atoms. In the third Hg site, Hg is bonded in a 11-coordinate geometry to three La and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.34 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. There are two shorter (2.98 Å) and two longer (3.12 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to four La and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.87–3.06 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three La and three Hg atoms. The Hg–Hg bond length is 3.14 Å. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four La and four Hg atoms. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent La and eight Hg atoms. There are one shorter (3.06 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four La and one Hg atom. The Hg–Hg bond length is 3.11 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three La and three Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to four La and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to four La and four Hg atoms. All Hg–La bond lengths are 3.58 Å. The Hg–Hg bond length is 3.37 Å.