DOE OSTI2020
Zn2Cl5O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two oxygen molecules and one Zn2Cl5 framework. In the Zn2Cl5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.24–2.32 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.31 Å) Zn–Cl bond lengths. In the third Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.23–2.32 Å. In the fourth Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.24–2.32 Å. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the third Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the ninth Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the tenth Cl site, Cl is bonded in a water-like geometry to two Zn atoms.