Materials Data on Cs2HgCl4 by Materials Project
Cs2HgCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–4.15 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–4.03 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.48–2.58 Å. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.51–2.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom.