Materials Data on Tl2Cd2(SO4)3 by Materials Project

Abstract

Tl2Cd2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 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 2.27–2.40 Å. In the second 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 2.30–2.36 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.15 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Tl1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one Tl1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one Tl1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, two Tl1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one Tl1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, two Tl1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+, one Tl1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, three Tl1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one Tl1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Tl1+, and one S6+ atom.