Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 5 (October 2013)


research papers



Acta Cryst. (2013). B69, 457-464    [ doi:10.1107/S2052519213021635 ]

TiGePt - a study of Friedel differences

S.-V. Ackerbauer, H. Borrmann, H.-B. Bürgi, H. D. Flack, Y. Grin, A. Linden, L. Palatinus, W. B. Schweizer, R. Warshamanage and M. Wörle

Abstract: The X-ray single-crystal diffraction intensities of the intermetallic compound TiGePt were analysed. These showed beyond doubt that the crystal structure is non-centrosymmetric. The analysis revolves around the resonant-scattering contribution to differences in intensity between Friedel opposites hkl and \bar h\bar k\bar l. The following techniques were used: Rmerge factors on the average (A) and difference (D) of Friedel opposites; statistical estimates of the resonant-scattering contribution to Friedel opposites; plots of 2Aobs against 2Amodel and of Dobs against Dmodel; the antisymmetric D-Patterson function. Moreover it was possible to show that a non-standard atomic model was unnecessary to describe TiGePt. Two data sets are compared. That measured with Ag K[alpha] radiation at 295 K to a resolution of 1.25 Å-1 is less conclusive than the one measured with Mo K[alpha] radiation at 100 K to the lower resolution of 0.93 Å-1. This result is probably due to the fact that the resonant scattering of Pt is larger for Mo K[alpha] than for AgK[alpha] radiation.

Keywords: D-Patterson; intermetallic compound; Friedel differences.


txtdisplay filedownload file

Text file (5.0 kbytes)
[ doi:10.1107/S2052519213021635/gp5067sup1.txt ]
TiGePt: h,k,l,|Fobs|**2,u merged in 23 for MoKa at 100 K


txtdisplay filedownload file

Text file (14.2 kbytes)
[ doi:10.1107/S2052519213021635/gp5067sup2.txt ]
TiGePt: h,k,l,|Fobs|**2,u merged in 23 for AgKa at 295K


txtdisplay filedownload file

Text file (6.1 kbytes)
[ doi:10.1107/S2052519213021635/gp5067sup3.txt ]
TiGePt: h,k,l,|Fobs|**2,|Fcalc|**2,u merged in -43m for MoKa at 100 K


txtdisplay filedownload file

Text file (13.8 kbytes)
[ doi:10.1107/S2052519213021635/gp5067sup4.txt ]
TiGePt: h,k,l,|Fobs|**2,|Fcalc|**2,u merged in -43m for AgKa at 295 K


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