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Boletín de la Sociedad Chilena de Química

Print version ISSN 0366-1644

Abstract

RAMIREZ, RAFAEL; MUJICA, CARLOS; BULJAN, ANTONIO  and  LLANOS, JAIME. A FAMILY OF NEW COMPOUNDS DERIVED FROM CHALCOPYRITE. COMMON PATTERNS IN THEIR ELECTRONIC AND CRYSTAL STRUCTURES. Bol. Soc. Chil. Quím. [online]. 2001, vol.46, n.3, pp.235-245. ISSN 0366-1644.  http://dx.doi.org/10.4067/S0366-16442001000300002.

A series of new compounds has been synthesized by insertion of alkali or alkaline earth-metals in chalcopyrite, CuFeS2. Their crystal structures vary from layered arrangements of tetrahedra in a trigonal (LiCuFeS2, NaCuFeS2) or a tetragonal symmetry (KCuFeS2, CsCuFeS2), to three-dimensional cubic framework (Ba6Cu12Fe13S 27). Despite these differences, the synthesized compounds follow a common structural pattern: the sulfur and M atoms (M= Li, Na, K, Cs, or Ba) are ordered in a distorted face-centered-cubic lattice, where all tetrahedral holes surrounded by S atoms are occupied by the transition metal elements. The tetrahedral holes surrounded by both S atoms and at least one M element are empty. The band structures of these compounds are discussed in the framework of an extended Hückel Hamiltonian

Keywords : chalcogenides; semiconductors; electronic structure; crystal structure.

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