Materials Data on Mg3B2H9SO13F by Materials Project

Abstract

Mg3B2H9SO13F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form distorted MgO4F trigonal bipyramids that share a cornercorner with one SO4 tetrahedra and edges with two equivalent MgO4F trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.09 Å. The Mg–F bond length is 2.00 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form a mixture of edge and corner-sharing MgO4F trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.15 Å. The Mg–F bond length is 1.99 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. 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 equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO4F trigonal bipyramid. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.