Materials Data on MgH12C3SO7 by Materials Project

Abstract

MgC3H12SO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgC3H12SO7 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three CH3O tetrahedra and corners with three equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+0.67+ site, C+0.67+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the third C+0.67+ site, C+0.67+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one C+0.67+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one C+0.67+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one C+0.67+, and one H1+ atom.