Materials Data on Sr17(Li2Hg3)3 by Materials Project

Abstract

Sr17(Li2Hg3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li is bonded in a bent 150 degrees geometry to one Sr and two equivalent Hg atoms. The Li–Sr bond length is 3.49 Å. Both Li–Hg bond lengths are 2.83 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve equivalent Li and six equivalent Hg atoms. All Sr–Hg bond lengths are 3.85 Å. In the second Sr site, Sr is bonded in a distorted rectangular see-saw-like geometry to one Sr and four Hg atoms. The Sr–Sr bond length is 4.32 Å. There are a spread of Sr–Hg bond distances ranging from 3.40–3.52 Å. In the third Sr site, Sr is bonded to twelve Sr atoms to form corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.17 Å. In the fourth Sr site, Sr is bonded in a distorted square co-planar geometry to two equivalent Sr and four equivalent Hg atoms. All Sr–Hg bond lengths are 3.49 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 Sr atoms. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight Sr atoms.