Acta Cryst. (1999). B55, 273-284 [doi:10.1107/S0108768198013536]
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-spodumene, LiAl(SiO3)2, from two-wavelength high-resolution X-ray diffraction dataAbstract: The electron density distribution in -spodumene, LiAl(SiO3)2, was derived from high-resolution X-ray diffraction experiments. The results obtained from both Mo K- and Ag K-wavelength data sets are reported. The features of the Si-O and Al-O bonds are related to the geometrical parameters of the Si-O-Al and Si-O-Si bridges on the one hand and to the O
Li+ interaction on the other. Kappa refinements against the two data sets yielded almost the same net charges for the Si (+1.8 e) and O (-1.0 e) atoms in spodumene. However, the Al net charge obtained from the Ag K data (+1.9 e) is larger than the net charge derived from the Mo K data (+1.5 e). This difference correlates with a more contracted Al valence shell revealed by the shorter X-ray wavelength (![[bold kappa]](/logos/entities/kappa_bdgif.gif)
= 1.4 for the Ag K data set). The derived net charges were used to calculate the Madelung potential at the spodumene atomic sites. The electrostatic energy for the chemical formula LiAl(SiO3)2 was -8.60 e2 Å-1 (-123.84 eV) from the net charges derived from the Ag K data and -6.97 e2 Å-1 (-100.37 eV) from the net charges derived from the Mo K data.
Online 1 June 1999
 |   Structure factor file (CIF format) (118.5 kbytes) |
| Structure factor file (CIF format) (127.1 kbytes) |
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