Materials Data on Hg3Bi2(TeCl4)2 by Materials Project

Abstract

Hg3Bi2(TeCl4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form distorted edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 3.28–3.47 Å. Bi3+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.45 Å. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Cl1- atoms. There are one shorter (3.64 Å) and one longer (3.66 Å) Te–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms.