Materials Data on Cd3H8(SO4)3 by Materials Project

Abstract

Cd3H4(SO4)3(H2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one Cd3H4(SO4)3 framework. In the Cd3H4(SO4)3 framework, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one H1+ and four O2- atoms to form CdHO4 trigonal bipyramids that share corners with four SO4 tetrahedra. The Cd–H bond length is 1.85 Å. There are a spread of Cd–O bond distances ranging from 2.21–2.28 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent H1+ and four O2- atoms to form distorted CdH2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Cd–H bond lengths are 2.26 Å. There are two shorter (2.16 Å) and two longer (2.29 Å) Cd–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ atom. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CdHO4 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdH2O4 octahedra and corners with two equivalent CdHO4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom.