DOE OSTI2014
TlTlCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of thirty-two thallium molecules and two TlCl3 ribbons oriented in the (1, 0, 0) direction. In each TlCl3 ribbon, there are five inequivalent Tl sites. In the first Tl site, Tl is bonded in a 2-coordinate geometry to five Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.30 Å. In the second Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are a spread of Tl–Cl bond distances ranging from 2.58–2.71 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one Cl atom. The Tl–Cl bond length is 3.12 Å. In the fourth Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are a spread of Tl–Cl bond distances ranging from 2.61–2.69 Å. In the fifth Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are a spread of Tl–Cl bond distances ranging from 2.55–2.74 Å. There are fifteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Tl atom. In the second Cl site, Cl is bonded in a single-bond geometry to two Tl atoms. In the third Cl site, Cl is bonded in a single-bond geometry to three Tl atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to two Tl atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the seventh Cl site, Cl is bonded in a 3-coordinate geometry to three Tl atoms. In the eighth Cl site, Cl is bonded in a distorted single-bond geometry to one Tl atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the tenth Cl site, Cl is bonded in a linear geometry to two Tl atoms. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to three Tl atoms. In the fourteenth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the fifteenth Cl site, Cl is bonded in a single-bond geometry to one Tl atom.