Materials Data on Cs2Hg3I8 by Materials Project
Cs2Hg3I8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.41 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.75–3.03 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.94 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the fourth I1- site, I1- is bonded to three equivalent Cs1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ICs3Hg trigonal pyramids. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Hg2+ atoms.