Materials Data on Na2HgS2O7 by Materials Project

Abstract

Na2HgS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.99 Å. There are two inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Hg2+, and one S5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Hg2+, and one S5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hg2+, and one S5+ atom.