Materials Data on CsHgCl3 by Materials Project

Abstract

CsHgCl3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.71–4.26 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.77–4.10 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.32 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.32 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two equivalent Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Cs1+ and two Hg2+ atoms to form distorted corner-sharing ClCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Hg2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Hg2+ atoms.