Materials Data on Li6Yb17Hg9 by Materials Project

Abstract

Li6Yb17Hg9 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Yb and three Hg atoms. The Li–Yb bond length is 3.34 Å. There are two shorter (2.76 Å) and one longer (3.10 Å) Li–Hg bond lengths. There are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to twelve Yb and two equivalent Hg atoms. There are four shorter (3.87 Å) and eight longer (3.98 Å) Yb–Yb bond lengths. Both Yb–Hg bond lengths are 3.95 Å. In the second Yb site, Yb is bonded in a distorted cuboctahedral geometry to twelve equivalent Li atoms. In the third Yb site, Yb is bonded in a distorted square co-planar geometry to two equivalent Yb and four equivalent Hg atoms. All Yb–Hg bond lengths are 3.27 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to one Yb and four Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.13–3.27 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Li and five Yb atoms. In the second Hg site, Hg is bonded in a 9-coordinate geometry to one Li and eight Yb atoms.