Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgN2H10S4(O5F)2(CHF3)2(CF2)2(H2O)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrogen peroxide molecules, four water molecules, and two MgN2H10S4(O5F)2 clusters. In each MgN2H10S4(O5F)2 cluster, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.05 Å) Mg–O bond lengths. N5+ is bonded in a trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.44 Å. The N–S bond length is 1.70 Å. The N–O bond length is 1.22 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. 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 one N5+ and one F1- atom. The H–F bond length is 1.04 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.36 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.81 Å. In the second S site, S is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one H1+, and one S atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. F1- is bonded in a distorted single-bond geometry to two H1+ atoms.