Materials Data on NaZn4H6SClO16 by Materials Project

NaZn4H6SO14ClO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaZn4H6SO14Cl framework. In the NaZn4H6SO14Cl framework, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.84 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.16 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.38 Å. In the third Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.43 Å. In the fourth Zn site, Zn is bonded to three O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are two shorter (2.01 Å) and one longer (2.02 Å) Zn–O bond lengths. The Zn–Cl bond length is 2.23 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the third O site, O is bonded to three Zn and one H atom to form distorted edge-sharing OZn3H tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Zn and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. Cl is bonded in a single-bond geometry to one Zn atom.