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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbI3Cl8 by Materials Project

Sb(ICl4)2I is alpha Niobium phosphide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydriodic acid molecule and one Sb(ICl4)2 cluster. In the Sb(ICl4)2 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.38–2.51 Å. I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.82 Å) I–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one I1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbICl8 by Materials Project

SbICl8 crystallizes in the tetragonal P4_1 space group. The structure is one-dimensional and consists of one SbICl8 ribbon oriented in the (0, 0, 1) direction. Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.57 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.37–2.85 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sb3+ and one I5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sb3+ and one I5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗