title: A new semiconducting quaternary mixed halogenide: pentathallium dimercury pentabromide tetraiodide, Tl5Hg2Br5I4.
abstract: A novel quaternary mixed halogenide, Tl5Hg2Br5I4, was synthesized by fusion of thallium bromide and mercury iodide in a 5:2 molar ratio. The crystal structure of Tl5Hg2Br5I4 represents a new series of composite structures described by the general formula nTlBr*mTl2[HgBr2I2]; in this case, n = 4 and m = 8. Electronic structure calculations indicate that the title compound is a semiconductor.
authors.affiliation: Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla and Mefodiya str. 6, 79005 Lviv, Ukraine.
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Pavlyuk
authors.affiliation: Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla and Mefodiya str. 6, 79005 Lviv, Ukraine.
authors.forename: Grygoriy
authors.initials: G
authors.lastname: Dmytriv
authors.affiliation: Institute of Chemistry, Environment Protection and Biotechnology, Jan Dlugosz University, al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.
authors.forename: Malgorzata
authors.initials: M
authors.lastname: Szyrej
authors.affiliation: Department of Inorganic and Physical Chemistry, Eastern European National University, 13 Voli Avenue, Lutsk 43025, Ukraine.
authors.forename: Sergii
authors.initials: S
authors.lastname: Levkovets
authors.affiliation: Department of Inorganic and Physical Chemistry, Eastern European National University, 13 Voli Avenue, Lutsk 43025, Ukraine.
authors.forename: Oleh
authors.initials: O
authors.lastname: Parasyuk
mesh_terms: D018360:Crystallography, X-Ray; D006219:Halogens / Q000737:chemistry*; D008628:Mercury / Q000737:chemistry*; D015394:Molecular Structure; D013793:Thallium / Q000737:chemistry*
chemical_list: D006219:Halogens; D013793:Thallium; D008628:Mercury
keywords: TB–LMTO–ASA method; crystal structure; electronic structure calculations; halogenide; quaternary phase; semiconductor