Materials Data on KMgH5(SO5)2 by Materials Project

Abstract

KMgH5SO9SO crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one sulfur monoxide molecule and one KMgH5SO9 ribbon oriented in the (1, 0, 0) direction. In the KMgH5SO9 ribbon, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) K–O bond lengths. Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. There are five 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 linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.33 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms.