DOE OSTI2020
Hg3TeBr4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Hg3TeBr4 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.73 Å. There are a spread of Hg–Br bond distances ranging from 2.60–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.59–3.17 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Te2- and five Br1- atoms. The Hg–Te bond length is 2.72 Å. There are a spread of Hg–Br bond distances ranging from 2.54–3.51 Å. Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.