Materials Data on Na3Hg2 by Materials Project

Abstract

Na3Hg2 is Modderite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Hg atoms. Both Na–Na bond lengths are 3.49 Å. There are four shorter (3.21 Å) and two longer (3.28 Å) Na–Hg bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Hg atoms. Both Na–Na bond lengths are 3.32 Å. There are two shorter (3.15 Å) and four longer (3.24 Å) Na–Hg bond lengths. In the third Na site, Na is bonded to six Na atoms to form corner-sharing NaNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. Both Na–Na bond lengths are 3.53 Å. Hg is bonded in a 6-coordinate geometry to six Na atoms.