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DOE OSTI2020

Materials Data on ZnCl2 by Materials Project

ZnCl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Zn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCl2 by Materials Project

ZnCl2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. All Zn–Cl bond lengths are 2.30 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCl2 by Materials Project

ZnCl2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two ZnCl2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four equivalent Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. All Zn–Cl bond lengths are 2.31 Å. Cl1- is bonded in a water-like geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCl3 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↗