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Temperature dependence of the crystal structure of α‐AgSCN by powder neutron diffraction
Author(s) -
Williams Darrick J.,
Daemen L. L.,
Vogel S. C.,
Proffen Th.
Publication year - 2007
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889807048236
Subject(s) - crystallography , bond length , powder diffractometer , neutron diffraction , chemistry , thiocyanate , powder diffraction , crystal structure , molecular geometry , rietveld refinement , ligand (biochemistry) , materials science , diffraction , molecule , inorganic chemistry , physics , biochemistry , receptor , organic chemistry , optics
A structural study of α‐AgSCN was carried out using the neutron powder diffractometer HIPPO (high‐pressure preferred orientation powder) at ten different temperatures between 25 and 275 K. The structure of α‐AgSCN was refined using the Rietveld method and the symmetry elements for the material were found to be: space group No. 15, C 2/ c , a = 8.7210 (8) Å, b = 7.9318 (8) Å, c = 12.3329 (5) Å, β = 138.750 (3)°, volume = 562.497 (9) Å 3 and Z = 8. The Ag + cation has tetrahedral coordination and is surrounded by three –SCN thiocyanate ligands and one isothiocyanate –NCS ligand down to 25 K, with no structural changes. The bond lengths at 275 K are Ag—S1 = 2.749 (10), Ag—S2 = 2.995 (11), Ag—S3 = 2.411 (11), Ag—N = 2.150 (5), S—C = 1.783 (11) and C—N = 1.1447 (35) Å. The bond lengths at 25 K are Ag—S1 = 2.782 (5), Ag—S2 = 2.941 (5), Ag—S3 = 2.431 (5), Ag—N = 2.1526 (26), S—C = 1.749 (5) and C—N = 1.140 (2) Å.