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TiGePt – a study of Friedel differences


Ackerbauer, Sarah-Virginia; Borrmann, Horst; Bürgi, Hans-Beat; Flack, Howard D; Grin, Yuri; Linden, Anthony; Palatinus, Lukáš; Schweizer, W Bernd; Warshamanage, Rangana; Wörle, Michael (2013). TiGePt – a study of Friedel differences. Acta Crystallographica. Section B: Structural science, 69(5):457-464.

Abstract

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.

Abstract

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.

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Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2013
Deposited On:21 Oct 2013 08:47
Last Modified:18 Feb 2018 22:31
Publisher:Wiley-Blackwell
ISSN:0108-7681
OA Status:Green
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1107/S2052519213021635

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