Materials Data on CrSO9 by Materials Project

Abstract

CrSO9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CrSO9 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.77–2.03 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There is four shorter (1.79 Å) and two longer (2.03 Å) Cr–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cr and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Cr atom. In the sixth O site, O is bonded in a single-bond geometry to one Cr and one O atom. The O–O bond length is 2.05 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a single-bond geometry to one Cr atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one O atom.