Materials Data on Tl2S2O15 by Materials Project

Abstract

(TlSO6)4(O2)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four trioxidane molecules and four TlSO6 ribbons oriented in the (1, 0, 0) direction. In each TlSO6 ribbon, Tl is bonded to five O atoms to form distorted TlO5 trigonal bipyramids that share corners with two SO4 tetrahedra and corners with two equivalent TlO5 trigonal bipyramids. There are a spread of Tl–O bond distances ranging from 2.06–2.47 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 TlO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 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 single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Tl atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Tl atoms. In the seventh O site, O is bonded in a single-bond geometry to one Tl atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.