Crystal structure solution from experimentally determined atomic pair distribution functions
An extension of the Liga algorithm for structure solution from atomic pair distribution functions (PDFs), to handle periodic crystal structures with multiple elements in the unit cell, is described. The procedure is performed in three separate steps. First, pair distances are extracted from the expe...
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| Veröffentlicht in: | Journal of applied crystallography 2010-06, Vol.43 (3), p.623-629 |
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| container_title | Journal of applied crystallography |
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| creator | Juhás, P. Granlund, L. Gujarathi, S. R. Duxbury, P. M. Billinge, S. J. L. |
| description | An extension of the Liga algorithm for structure solution from atomic pair distribution functions (PDFs), to handle periodic crystal structures with multiple elements in the unit cell, is described. The procedure is performed in three separate steps. First, pair distances are extracted from the experimental PDF. In the second step the Liga algorithm is used to find unit‐cell sites consistent with these pair distances. Finally, the atom species are assigned over the cell sites by minimizing the overlap of their empirical atomic radii. The procedure has been demonstrated on synchrotron X‐ray PDF data from 16 test samples. The structure solution was successful for 14 samples, including cases with enlarged supercells. The algorithm success rate and the reasons for the failed cases are discussed, together with enhancements that should improve its convergence and usability. |
| doi_str_mv | 10.1107/S002188981000988X |
| format | Article |
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R. ; Duxbury, P. M. ; Billinge, S. J. L.</creator><creatorcontrib>Juhás, P. ; Granlund, L. ; Gujarathi, S. R. ; Duxbury, P. M. ; Billinge, S. J. L. ; Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)</creatorcontrib><description>An extension of the Liga algorithm for structure solution from atomic pair distribution functions (PDFs), to handle periodic crystal structures with multiple elements in the unit cell, is described. The procedure is performed in three separate steps. First, pair distances are extracted from the experimental PDF. In the second step the Liga algorithm is used to find unit‐cell sites consistent with these pair distances. Finally, the atom species are assigned over the cell sites by minimizing the overlap of their empirical atomic radii. The procedure has been demonstrated on synchrotron X‐ray PDF data from 16 test samples. The structure solution was successful for 14 samples, including cases with enlarged supercells. 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R.</creatorcontrib><creatorcontrib>Duxbury, P. M.</creatorcontrib><creatorcontrib>Billinge, S. J. L.</creatorcontrib><creatorcontrib>Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)</creatorcontrib><title>Crystal structure solution from experimentally determined atomic pair distribution functions</title><title>Journal of applied crystallography</title><addtitle>J. Appl. Cryst</addtitle><description>An extension of the Liga algorithm for structure solution from atomic pair distribution functions (PDFs), to handle periodic crystal structures with multiple elements in the unit cell, is described. The procedure is performed in three separate steps. First, pair distances are extracted from the experimental PDF. In the second step the Liga algorithm is used to find unit‐cell sites consistent with these pair distances. Finally, the atom species are assigned over the cell sites by minimizing the overlap of their empirical atomic radii. The procedure has been demonstrated on synchrotron X‐ray PDF data from 16 test samples. The structure solution was successful for 14 samples, including cases with enlarged supercells. The algorithm success rate and the reasons for the failed cases are discussed, together with enhancements that should improve its convergence and usability.</description><subject>ALGORITHMS</subject><subject>ATOMIC RADII</subject><subject>Atomic structure</subject><subject>Atoms & subatomic particles</subject><subject>CALCULATION METHODS</subject><subject>Convergence</subject><subject>CRYSTAL STRUCTURE</subject><subject>crystal structure solution</subject><subject>Crystallography</subject><subject>DISTRIBUTION FUNCTIONS</subject><subject>Liga algorithm</subject><subject>MATERIALS SCIENCE</subject><subject>MATHEMATICAL METHODS AND COMPUTING</subject><subject>pair distribution functions</subject><subject>Portable document format</subject><subject>Research methodology</subject><subject>synchrotron radiation</subject><subject>Synchrotrons</subject><subject>X-rays</subject><issn>1600-5767</issn><issn>0021-8898</issn><issn>1600-5767</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNqFkUtv1TAQRiMEEqXwA9hFbLoKHTvxI0ua0peqIsEVZYFkOfZEuE3ii-2I3n-Pq1RtJRasPItzxjPfFMV7Ah8JAXH4DYASKVtJAKCV8seLYo9wgIoJLl4-q18Xb2K8ASBcULpX_OzCLiY9ljGFxaQlYBn9uCTn53IIfirxbovBTThnaNyVFhOGyc1oS5385Ey51S6U1mXf9Q_eMpv7Ir4tXg16jPju4d0vNiefN91Zdfnl9Lz7dFmZhkha9Q1rjIQBawa95Ugob3qDXJPG0kFYEFoKbnuhoUHbUsaQDhItt9pg09f7xYe1rY_JqWhcQvPL-HlGk1TOg9ayzdDBCm2D_71gTGpy0eA46hn9EpVgtajrPMlTu0fyxi9hzguomjICtOUiQ2SFTPAxBhzUNqekwy5_qO4vov65SHbk6vxxI-7-L6iL7uv1CQNOs1qtas4Z7x5VHW5VHkYwdX11qo6Pvm-69ooqUv8FgjCfcQ</recordid><startdate>201006</startdate><enddate>201006</enddate><creator>Juhás, P.</creator><creator>Granlund, L.</creator><creator>Gujarathi, S. 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R.</creatorcontrib><creatorcontrib>Duxbury, P. M.</creatorcontrib><creatorcontrib>Billinge, S. J. L.</creatorcontrib><creatorcontrib>Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>OSTI.GOV</collection><jtitle>Journal of applied crystallography</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Juhás, P.</au><au>Granlund, L.</au><au>Gujarathi, S. R.</au><au>Duxbury, P. M.</au><au>Billinge, S. J. L.</au><aucorp>Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Crystal structure solution from experimentally determined atomic pair distribution functions</atitle><jtitle>Journal of applied crystallography</jtitle><addtitle>J. Appl. Cryst</addtitle><date>2010-06</date><risdate>2010</risdate><volume>43</volume><issue>3</issue><spage>623</spage><epage>629</epage><pages>623-629</pages><issn>1600-5767</issn><issn>0021-8898</issn><eissn>1600-5767</eissn><abstract>An extension of the Liga algorithm for structure solution from atomic pair distribution functions (PDFs), to handle periodic crystal structures with multiple elements in the unit cell, is described. The procedure is performed in three separate steps. First, pair distances are extracted from the experimental PDF. In the second step the Liga algorithm is used to find unit‐cell sites consistent with these pair distances. 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| source | Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection |
| subjects | ALGORITHMS ATOMIC RADII Atomic structure Atoms & subatomic particles CALCULATION METHODS Convergence CRYSTAL STRUCTURE crystal structure solution Crystallography DISTRIBUTION FUNCTIONS Liga algorithm MATERIALS SCIENCE MATHEMATICAL METHODS AND COMPUTING pair distribution functions Portable document format Research methodology synchrotron radiation Synchrotrons X-rays |
| title | Crystal structure solution from experimentally determined atomic pair distribution functions |
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