Materials Data on H24OsC8(NF3)2 by Materials Project

Abstract

FFOs((CH3)4NF)2F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one difluoroosmium molecule, two hydrofluoric acid molecules, and two (CH3)4NF clusters. In each (CH3)4NF cluster, there are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a 1-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.83–1.70 Å. In the second C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.82–1.66 Å. In the third C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.12 Å. There are a spread of C–H bond distances ranging from 1.12–1.72 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted single-bond geometry to one N3- and three H1+ atoms. The C–N bond length is 1.55 Å. There are a spread of C–H bond distances ranging from 0.80–1.75 Å. N3- is bonded in a 2-coordinate geometry to two C+1.25- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one C+1.25- and one F1- atom. The H–F bond length is 1.44 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two C+1.25- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the twelfth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two C+1.25- atoms. F1- is bonded in a single-bond geometry to one H1+ atom.