Materials Data on Zn4SO13 by Materials Project

Abstract

Zn4SO13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn4SO13 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Zn sites. In the first 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 ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 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 ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the third 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 ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.33 Å. In the fourth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one S atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom.