Materials Data on MgH2(SO4)2 by Materials Project

Abstract

Mg(HSO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mg(HSO4)2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.16 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.