Materials Data on CsHg2Br5 by Materials Project
CsHg2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.84–4.13 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.38 Å. In the second Hg2+ site, Hg2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.54–3.29 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cs1+ and three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cs1+ and four Hg2+ atoms.