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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdSO3 by Materials Project

CdSO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Cd–O bond distances ranging from 2.28–2.40 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSO3 by Materials Project

CdSO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.50 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted corner-sharing CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.55–1.57 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSO3 by Materials Project

CdSO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.30–2.51 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al6Cd4SO12 by Materials Project

Cd4Al6SO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Cd2+ is bonded to one S2- and three equivalent O2- atoms to form distorted CdSO3 tetrahedra that share corners with three equivalent CdSO3 tetrahedra and corners with six equivalent AlO4 tetrahedra. The Cd–S bond length is 2.57 Å. All Cd–O bond lengths are 2.24 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CdSO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S2- is bonded in a tetrahedral geometry to four equivalent Cd2+ atoms. O2- is bonded in a trigonal planar geometry to one Cd2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗