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DOE OSTI2020

Materials Data on SbCl3 by Materials Project

SbCl3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four antimony trichloride molecules. Sb3+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.37 Å) and two longer (2.41 Å) Sb–Cl bond lengths. There are two 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 single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl5 by Materials Project

SbCl5 is beta Sn-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two SbCl5 clusters. Sb5+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are three shorter (2.33 Å) and two longer (2.38 Å) Sb–Cl bond lengths. There are two 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 Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗