Materials Data on MgH12SO9 by Materials Project

Abstract

MgH6SO7H2(H2O)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; two water molecules; and one MgH6SO7 sheet oriented in the (0, 1, 0) direction. In the MgH6SO7 sheet, Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.09 Å. There are six inequivalent H1+ sites. In the first 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 (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one H1+, and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.