Materials Data on Tl3S2O9 by Materials Project
Tl3S2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.55–2.88 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.70 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Tl–O bond distances ranging from 2.05–2.56 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 TlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Tl and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Tl and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Tl and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.