Materials Data on CdSO4 by Materials Project

Abstract

CdSO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.33 Å. In the second Cd2+ site, Cd2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.89 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.44 Å) and three longer (1.52 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one S6+ atom.