DOE OSTI2020
Hg3TeCl4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Te2- and four Cl1- atoms. The Hg–Te bond length is 2.70 Å. There are a spread of Hg–Cl bond distances ranging from 2.44–3.34 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Te2- and four Cl1- atoms. The Hg–Te bond length is 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 2.45–3.38 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Te2- and five Cl1- atoms. The Hg–Te bond length is 2.70 Å. There are a spread of Hg–Cl bond distances ranging from 2.41–3.50 Å. Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.