Materials Data on Na2CuH2(SO4)2 by Materials Project

Abstract

Na2CuH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. Cu2+ is bonded to two equivalent H1+ and four O2- atoms to form CuH2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Cu–H bond lengths are 1.54 Å. There are two shorter (1.85 Å) and two longer (2.35 Å) Cu–O bond lengths. H1+ is bonded in a single-bond geometry to one Cu2+ atom. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuH2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one S5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S5+ atom.