A neutron powder diffraction study of ND3 intercalated titanium disulfide, 3R-TiS2ND3

H. J.M. Bouwmeester, G. A. Wiegers*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

3 Citations (Scopus)


Neutron powder diffraction of rhombohedral 3R-TiS2ND3 (a = 3.419 Å, c = 27.03 Å at 300 K, space group R3m) has shown that ND3 molecules and ND+4 ions, present in a ratio of about 5 to 1 from chemical and physical evidence, occupy statistically the trigonal-prismatic holes between TiS2 sandwiches. One cannot distinguish between ND3 and ND+4. Powder intensities calculated for a model with spherically symmetric ND3 molecules (corresponding to isotropically rotating ND3 and ND+4) in the trigonal-prismatic holes were in reasonable agreement with the observed intensities. Attempts to obtain information on the precise orientation of ND3 and ND+4 in the TiS2 lattice using refinements with structure factors were not successful; the reliability R factor was 0.093 for spherical symmetric ND3 molecules with nitrogen in the center of the trigonal-prismatic holes.

Original languageEnglish
Pages (from-to)391-397
Number of pages7
JournalJournal of solid state chemistry
Issue number2
Publication statusPublished - Oct 1988
Externally publishedYes


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