Materials Data on Cd2SO6 by Materials Project

Abstract

Cd2SO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.58 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.61 Å. In the third Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.38 Å. In the fourth Cd site, Cd is bonded to seven O atoms to form distorted CdO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.61 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO7 pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO7 pentagonal bipyramids. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cd and one S atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom.