Materials Data on TlZnSClO4 by Materials Project
ZnTlSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to three O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. The Zn–Cl bond length is 2.22 Å. Tl1+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.30 Å. There are a spread of Tl–Cl bond distances ranging from 3.31–3.38 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Tl1+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to one Zn2+ and three equivalent Tl1+ atoms.