Materials Data on GdH7C2SO8 by Materials Project

Abstract

GdCH4SO8CH3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two methane molecules and one GdCH4SO8 sheet oriented in the (0, 0, 1) direction. In the GdCH4SO8 sheet, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.65 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are four 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 0.98 Å. 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. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.