Design of a new family of inorganic compounds Ae(2)F(2)SnX(3) (Ae = Sr, Ba; x = S, Se) using rock salt and fluorite 2D building blocks
We could predict the structure of a new family of compounds Ae2F2SnX3 (Ae ) Sr, Ba; X ) S, Se) from the stacking of known 2D building blocks of the rock salt and fluorite types. With a high-temperature ceramic method we have then succeeded to synthesize the four compounds Ba2F2SnS3, Ba2F2SnSe3, Sr2F...
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Published in | Inorganic chemistry Vol. 45 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
American Chemical Society
23.01.2006
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Subjects | |
Online Access | Get full text |
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Summary: | We could predict the structure of a new family of compounds Ae2F2SnX3 (Ae ) Sr, Ba; X ) S, Se) from the stacking of known 2D building blocks of the rock salt and fluorite types. With a high-temperature ceramic method we have then succeeded to synthesize the four compounds Ba2F2SnS3, Ba2F2SnSe3, Sr2F2SnS3, and Sr2F2SnSe3. The structure refinements from X-ray powder diffraction patterns have confirmed the structure predictions and showed their good accuracy. The structure of the four compounds results from the alternated stacking of fluorite [Ae2F2] (Ae ) Sr, Ba) and distorted rock salt [SnX3] (X ) S, Se) 2D building blocks. As shown by band structure calculations, these blocks behave as a charge reservoir and a charge acceptor, respectively. Sr2F2SnS3 and Ba2F2- SnS3 are transparent with optical gaps of 3.06 and 3.21 eV, respectively. However, an attempt to obtain a transparent conductor by substituting Ba per La in Ba2F2SnS3 was unsuccessful |
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ISSN: | 0020-1669 1520-510X |
DOI: | 10.1021/ic051592v |