Materials Data on KZn2Ru2C4(ClO12)2 by Materials Project

Abstract

KRu2Zn2C4(O11Cl)2O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one KRu2Zn2C4(O11Cl)2 framework. In the KRu2Zn2C4(O11Cl)2 framework, K is bonded in a 9-coordinate geometry to six O and three Cl atoms. There are a spread of K–O bond distances ranging from 2.62–2.92 Å. There are a spread of K–Cl bond distances ranging from 3.01–3.31 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square pyramidal geometry to four O and one Cl atom. All Ru–O bond lengths are 1.99 Å. The Ru–Cl bond length is 2.40 Å. In the second Ru site, Ru is bonded in a distorted square pyramidal geometry to four O and one Cl atom. There is two shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. The Ru–Cl bond length is 2.39 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.19 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ru, and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Ru atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one K and one Ru atom.