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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn2Cl5O2 by Materials Project

Zn2Cl5O2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight oxygen molecules and one Zn2Cl5 framework. In the Zn2Cl5 framework, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.32 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Zn atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnClO by Materials Project

ZnOCl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two ZnOCl sheets oriented in the (0, 0, 1) direction. Zn is bonded to three equivalent O and three equivalent Cl atoms to form distorted edge-sharing ZnCl3O3 octahedra. There are one shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are a spread of Zn–Cl bond distances ranging from 2.38–2.73 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Zn atoms. Cl is bonded in a 3-coordinate geometry to three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Cl5O2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5Cl2O9 by Materials Project

(Zn5(O4Cl)2)2O2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three water molecules and three Zn5(O4Cl)2 sheets oriented in the (0, 0, 1) direction. In each Zn5(O4Cl)2 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnClO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to three equivalent O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–O bond lengths are 1.96 Å. The Zn–Cl bond length is 2.23 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zn atoms. Cl is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗