Materials Data on Cs3HgI5 by Materials Project
Cs3HgI5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.90–4.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 4.00–4.27 Å. Hg2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.82–2.89 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fifth I1- site, I1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom.