Issue 19, 2022

Ba2HgTe5: a Hg-based telluride with giant birefringence induced by linear [HgTe2] units

Abstract

In this work, Ba2HgTe5, as the first compound identified in the Ba/Hg/Te system, has been successfully synthesized via a solid-state reaction. It crystallizes in the orthorhombic space group pnma and exhibits a 0D structure composed of linear [HgTe2] units and V-shaped [Te3] units arranged in an alternating manner. The experimental and theoretical calculation results indicate that Ba2HgTe5 is a potential IR birefringent material, possessing a moderate band gap (1.28 eV), giant optical anisotropy (Δncal = 0.643@2090 nm), a low melting point (576 °C), and congruent-melting behavior. The results of the structure–property relationship reveal that the band gap of Ba2HgTe5 is primarily defined by the Te p orbitals in the [Te3] unit. Further, the analysis of the response electron distribution anisotropy (REDA) illustrates that the large birefringence of Ba2HgTe5 is induced mainly from the linear [HgTe2] unit (about 90% contribution). This work demonstrates for the first time the rationality of the [HgTe2] group as the gene for designing IR birefringent materials.

Graphical abstract: Ba2HgTe5: a Hg-based telluride with giant birefringence induced by linear [HgTe2] units

Supplementary files

Article information

Article type
Research Article
Submitted
28 Jun 2022
Accepted
05 Aug 2022
First published
06 Aug 2022

Inorg. Chem. Front., 2022,9, 5024-5031

Ba2HgTe5: a Hg-based telluride with giant birefringence induced by linear [HgTe2] units

M. Sun and J. Yao, Inorg. Chem. Front., 2022, 9, 5024 DOI: 10.1039/D2QI01387H

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