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DOE OSTI2020

Materials Data on H25C8IN2(OF2)2 by Materials Project

(N(CH3)4)2HF2I(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules, eight tetramethylammonium molecules, and four I(OF)2 clusters. In each I(OF)2 cluster, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two F1- atoms. Both I–F bond lengths are 2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on H12C4IN(OF)2 by Materials Project

N(CH3)4I(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four I(OF)2 clusters. In each I(OF)2 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. I1- is bonded in a see-saw-like geometry to two O2- and two equivalent F1- atoms. Both I–F bond lengths are 2.06 Å. F1- is bonded in a single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗