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BaP 4 Te 2 —A Ternary Telluride with PTe Bonds and a Structural Fragment of Black Phosphorus
Author(s) -
Jörgens Stefan,
Johrendt Dirk,
Mewis Albrecht
Publication year - 2003
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200304858
Subject(s) - crystallography , tellurium , chemistry , crystal structure , telluride , ternary operation , inorganic chemistry , organic chemistry , computer science , programming language
The new telluride BaP 4 Te 2 was synthesized in form of gleaming black needles by heating stochiometric mixtures of the elements to 475 °C for 100 h. The crystal structure was determined by single‐crystal Xray methods. BaP 4 Te 2 crystallizes orthorhombically, space group Pnma with a =16.486(8), b =6.484(2), c =7.076(4) Å, and Z =4. A main feature of the so far unknown crystal structure type are P 4 Te 2 chains that consist of condensed six‐membered rings of phosphorus. These strands are equivalent to a structural fragment of black phosphorus, in which each of the lateral atoms is connected to a tellurium atom. The chains running along [0 1 0] are separated from each other by barium atoms, that is, linked through BaTe and BaP bonds. BaP 4 Te 2 is an electron precise compound according to the Zintl concept, and the formula can be split ionically as follows: BaP 4 Te 2 ≡Ba 2+ (P 0 ) 4 (Te − ) 2 . The remarkable TeP bonds have been analyzed by electronic structure calculations using the electron localization function (ELF) and the crystal orbital Hamiltonian population (COHP) methods.