Materials Data on CaHg11 by Materials Project

Abstract

CaHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve Hg atoms to form CaHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent CaHg12 cuboctahedra. There are four shorter (3.72 Å) and eight longer (3.77 Å) Ca–Hg bond lengths. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with twelve equivalent CaHg12 cuboctahedra. All Hg–Hg bond lengths are 3.35 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.05 Å) and three longer (3.09 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Ca and eight Hg atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to one Ca and nine Hg atoms. All Hg–Hg bond lengths are 3.35 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to one Ca and nine Hg atoms. All Hg–Hg bond lengths are 3.35 Å. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to one Ca and nine Hg atoms. The Hg–Ca bond length is 3.72 Å. There are four shorter (3.17 Å) and two longer (3.35 Å) Hg–Hg bond lengths.