Materials Data on Tl10Hg3Cl16 by Materials Project

Abstract

Tl10Hg3Cl16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.37 Å) and four longer (3.11 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Hg–Cl bond lengths are 2.54 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.21–3.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a square pyramidal geometry to five Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg2+ and five Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms.