Materials Data on Sb2OsC4(OF3)4 by Materials Project

Abstract

OsC4Sb2(OF3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four OsC4Sb2(OF3)4 clusters. Os2- is bonded to four C4+ and two F1- atoms to form OsC4F2 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Os–C bond distances ranging from 1.90–2.01 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Os–F bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one OsC4F2 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one OsC4F2 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Os2- and one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Os2- and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.