Abstract
We present the synthesis, crystal structures, and physical properties of Tl2Hg3Q4 (Q = S, Se, and Te). The incongruently melting Tl2Hg3Q4 crystals were grown in a TlxQ flux. These compounds are isostructural and crystallize in a monoclinic cell with a layered structure, adopting the space group C2/c with a = 11.493(2) A, b = 6.6953(13) A, c = 12.937(3) A, β = 114.98(3)° for Tl2Hg3S4, a = 11.977(2) A, b = 6.9264(14) A, c = 13.203(3) A, β = 116.36(3)° for Tl2Hg3Se4 and a = 12.648(3) A, b = 7.3574(15) A, c = 13.701(3) A, β = 117.48(3)° for Tl2Hg3Te4. The structures feature infinite chains of [Hg3Q4]2–, which are linked into layers by charge balancing Tl atoms. The compounds have very high densities (>8.3 g/cm3) with experimentally determined band gaps of 2.05, 1.57, and 0.90 eV for Q = S, Se, and Te, respectively. Using the refined crystal structures, we performed detailed band structure calculations at the density functional theory (DFT) level, using the screened-exchange local density approximation (sx-LDA...
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