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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ICl by Materials Project

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a water-like geometry to two I atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ICl by Materials Project

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.42 Å) and one longer (2.78 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.56 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two I atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ICl2 by Materials Project

ICl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of two ICl2 ribbons oriented in the (0, 0, 1) direction. I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cl atoms. All I–Cl bond lengths are 2.71 Å. Cl is bonded in a water-like geometry to two equivalent I atoms.

36 MATERIALS SCIENCE↗