A FAMILY OF NEW COMPOUNDS DERIVED FROM CHALCOPYRITE. COMMON PATTERNS IN THEIR ELECTRONIC AND CRYSTAL STRUCTURES
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 fr...
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| Autores principales: | , , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2001
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000300002 |
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| Sumario: | 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 |
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