Materials Data on MgH2(SeO3)2 by Materials Project

Abstract

MgH2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom.