DOE OSTI2020
ZnCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Zn–Cl bond lengths. In the third Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.29–2.32 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms.