DOE OSTI2020
Li6Ca17Hg9 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Ca and three Hg atoms. The Li–Ca bond length is 3.38 Å. There are two shorter (2.79 Å) and one longer (3.12 Å) Li–Hg bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to two equivalent Ca and four equivalent Hg atoms. Both Ca–Ca bond lengths are 3.92 Å. All Ca–Hg bond lengths are 3.31 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form distorted corner-sharing CaCa12 cuboctahedra. All Ca–Ca bond lengths are 4.02 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to one Ca and four Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.17–3.30 Å. In the fourth Ca site, Ca is bonded in a cuboctahedral geometry to twelve equivalent Li atoms. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent Ca atoms. In the second Hg site, Hg is bonded in a 9-coordinate geometry to one Li and eight Ca atoms.