Materials Data on H21OsC9NO7 by Materials Project

Abstract

OsC5H9O7N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two OsC5H9O7 clusters. In each OsC5H9O7 cluster, Os2- is bonded to two C+0.22- and four O2- atoms to form distorted OsC2O4 octahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsC2O4 octahedra. Both Os–C bond lengths are 2.10 Å. There are a spread of Os–O bond distances ranging from 1.75–2.24 Å. There are five inequivalent C+0.22- sites. In the first C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the third C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fifth C+0.22- site, C+0.22- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two equivalent OsC2O4 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Os2- and one C+0.22- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms.