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Example 10.1: AgSbS

Example 10.1: AgSbS. Refinement and interpretation of anharmonic ADPs Chemical formula: Ag 3 SbS 3 pyrargyrite. SbS3 pyramids these units are linked together via short S–Ag–S bonds (2.444 Å and 2.448 Å). short Ag —S bonds form two spiralling systems running parallel to the c axis.

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Example 10.1: AgSbS

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  1. Example 10.1: AgSbS Refinement and interpretation of anharmonic ADPs Chemical formula: Ag3SbS3 pyrargyrite

  2. SbS3 pyramids • these units are linked together via shortS–Ag–S bonds (2.444 Å and 2.448 Å). • short Ag—S bonds form two spiralling systems running parallel to the caxis

  3. Anharmonic ADP used in Jana2006 are based on the Gram-Charlier expansion of the structure factor: The tensors C, D, E and F are the symmetrical tensors of order 3,4,5 and 6, respectively. More details concerning theory of ADP can be found in Kuhs, W.F. (1992). Acta Cryst. A48, 80-98

  4. anharmonic ADP parameters in M40 Ag1 1 3 1.000000 0.361444 0.086636 0.073547 0.052123 0.098578 0.067890 0.037878-0.031247-0.002105 0111111111 -0.006237-0.004404 0.006951 0.000056 0.007124-0.006336 111111 0.012222 0.005992-0.009893 0.005870 1111

  5. . . . . where are Hermite polynomials, C,D,E,F are anharmonic displacement tensors The program CONTOUR allows to plot and analyse the probability density function (p.d.f.) , which makes visualization of the refined “shape” of the selected atom. For more complex picture of the density the individual p.d.f.’s have to be combined. The resulting function is called joinedprobability density function (j.p.d.f)

  6. j.p.d.f. visualized by VESTA

  7. One particle potential

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