Materials Data on Na2MgH4(SO4)2 by Materials Project

Abstract

Na2MgH4(SO4)2 crystallizes in the triclinic P-1 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 2.41–2.52 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one S4+ atom to form a mixture of distorted edge and corner-sharing ONa2MgS trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two H1+, and one S4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one S4+ atom to form a mixture of distorted edge and corner-sharing ONa2MgS trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mg2+, and two H1+ atoms.