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Structure systematics inA3Mo2X9,X= Cl, Br, I, from Rietveld refinement of X-ray powder data

Journal of Solid State Chemistry
Publication Date
DOI: 10.1016/0022-4596(87)90022-3
  • Mathematics


Abstract The structures of the compounds A 3Mo 2Cl 9, A = K, NH 4, Rb, Cs, Me 4N; A 3Mo 2Br 9, A = K, Rb, Cs, Me 4N; Cs 3Mo 2I 9, and Cs 3W 2Cl 9 have been refined by Rietveld analysis of powder X-ray diffraction data. The results have been used to analyze the effect of change of the A cation on the geometry of the ( M 2 X 9) 3− complex anion, which comprises two octahedra sharing a common face. The observed increase in the M- M separation with increasing size of the A cation is interpreted in terms of a balance between attractive M- M bonding forces, which draw the metals together, and strong covalent M-terminal halogen bonds which, together with elongation of ( M 2 X 9) 3− due to packing effects, cause a net lengthening of M- M. In the series A 3Mo 2Cl 9, for example, the MoMo separation increases from 2.524(8) to 2.778(8) Å when the A cation changes from K to Me 4N.

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