Materials Data on Mg3H12SeO9 by Materials Project

Abstract

(Mg)2MgH8SeO7(H2O)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two magnesium molecules, two water molecules, and one MgH8SeO7 cluster. In the MgH8SeO7 cluster, Mg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.81–1.98 Å. There are eight inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.67 Å) and one longer (2.02 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H+0.67+ and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H+0.67+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H+0.67+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H+0.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one H+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two H+0.67+ atoms.