Materials Data on BaHg11 by Materials Project

Abstract

BaHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twenty Hg atoms to form distorted BaHg20 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and faces with eight equivalent BaHg20 cuboctahedra. There are a spread of Ba–Hg bond distances ranging from 3.82–4.15 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and five longer (3.36 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with twelve equivalent BaHg20 cuboctahedra. All Hg–Hg bond lengths are 3.36 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.10 Å) and three longer (3.16 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a distorted q6 geometry to two equivalent Ba and eight Hg atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. Both Hg–Hg bond lengths are 3.36 Å.