Distribution and Topology of the Electron Density in an Aluminosilicate Compound from High-Resolution X-ray Diffraction Data: the Case of Scolecite
1998 ◽
Vol 54
(6)
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pp. 819-833
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Keyword(s):
X Ray
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The experimental electron density distribution in scolecite, CaAl2Si3O10.3H2O, has been derived from single-crystal high-resolution Ag Kα X-ray diffraction data. A statistical method based on the prediction matrix has been used to discuss the estimation of the valence populations (P val) in the kappa least-squares refinements. The densities on the Si—O—Si and Si—O—Al bridges have been characterized using the topology of the electron density through its Laplacian at the bond critical points. The Si—O and Al—O bond features are related to the atomic environment and to the Si—O—T geometries (T = Si, Al).
2019 ◽
Vol 2019
(6)
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pp. 875-884
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1996 ◽
Vol 508
(1-2)
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pp. 259-262
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Keyword(s):
1994 ◽
Vol 55
(9)
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pp. 809-814
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2007 ◽
Vol 63
(1)
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pp. 49-55
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2013 ◽
Vol 62
(8)
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pp. 1699-1706
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2005 ◽
Vol 32
(4)
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pp. 301-313
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1987 ◽
Vol 91
(12)
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pp. 3237-3244
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Keyword(s):
1993 ◽
Vol 54
(4)
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pp. 445-452
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