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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on IF5 by Materials Project

IF5 is beta-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty IF5 clusters. I5+ is bonded in a square pyramidal geometry to five F1- atoms. There is one shorter (1.85 Å) and four longer (1.93 Å) I–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH(IF6)2 by Materials Project

K(IF5)2HF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and one K(IF5)2 framework. In the K(IF5)2 framework, K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.69 Å. I5+ is bonded in a 5-coordinate geometry to five F1- atoms. There is one shorter (1.88 Å) and four longer (1.95 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one I5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on XeIF7 by Materials Project

XeF2IF5 is Heusler-derived structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four IF5 clusters and four XeF2 clusters. In each IF5 cluster, I is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.87 Å) and four longer (1.93 Å) I–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IN2O4F5 by Materials Project

NONO3IF5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, two nitroxyl molecules, and two IF5 clusters. In each IF5 cluster, I5+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of I–F bond distances ranging from 1.86–1.95 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IF7 by Materials Project

IF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one fluorine molecule, one IF5 cluster, and one IF7 cluster. In the IF5 cluster, I is bonded in a distorted square pyramidal geometry to five F atoms. There are a spread of I–F bond distances ranging from 1.86–1.98 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the IF7 cluster, I is bonded in a 5-coordinate geometry to six F atoms. There are a spread of I–F bond distances ranging from 1.87–2.56 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one F atom. The F–F bond length is 1.54 Å. In the fourth F site, F is bonded in a bent 150 degrees geometry to one I and one F atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom. In the seventh F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗