Materials Data on Tl3Hg2S3ClO12 by Materials Project
Hg2Tl3S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.21–2.54 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.87 Å. The Hg–Cl bond length is 2.35 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.90–3.57 Å. The Tl–Cl bond length is 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.78–3.44 Å. The Tl–Cl bond length is 3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.30 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, one Tl1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two Tl1+ atoms.