Multidimensional Rietveld refinement of high‐pressure neutron diffraction data of PbNCN
High‐pressure neutron powder diffraction data from PbNCN were collected on the high‐pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two...
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description | High‐pressure neutron powder diffraction data from PbNCN were collected on the high‐pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two dimensions for now, potentially more in the future) Rietveld refinement and, for comparison, employing the conventional Rietveld method. To achieve two‐dimensional analysis, a detailed description of the SNAP instrument characteristics was created, serving as an instrument parameter file, and then yielding both cell and spatial parameters as refined under pressure for the first time for solid‐state cyanamides/carbodiimides. The bulk modulus B0 = 25.1 (15) GPa and its derivative B′0 = 11.1 (8) were extracted for PbNCN following the Vinet equation of state. Surprisingly, an internal transition was observed beyond 2.0 (2) GPa, resulting from switching the bond multiplicities (and bending direction) of the NCN2− complex anion. The results were corroborated using electronic structure calculation from first principles, highlighting both local structural and chemical bonding details.
The results are presented of a high‐pressure neutron powder diffraction study on lead cyanamide, carried out with the novel method of multidimensional Rietveld refinement. In addition to better resolution than the standard one‐dimensional case, the results show the first evidence of changing C—N bond multiplicities as a function of pressure, numerically quantified from density functional theory calculations. |
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The results are presented of a high‐pressure neutron powder diffraction study on lead cyanamide, carried out with the novel method of multidimensional Rietveld refinement. In addition to better resolution than the standard one‐dimensional case, the results show the first evidence of changing C—N bond multiplicities as a function of pressure, numerically quantified from density functional theory calculations.</description><identifier>ISSN: 1600-5767</identifier><identifier>ISSN: 0021-8898</identifier><identifier>EISSN: 1600-5767</identifier><identifier>DOI: 10.1107/S1600576724007635</identifier><identifier>PMID: 39387076</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>angular dispersion ; Bulk modulus ; Carbodiimides ; Chemical bonds ; Cyanamides ; Dimensional analysis ; Electronic structure ; Equations of state ; First principles ; high‐pressure studies ; lead cyanamide ; multidimensional Rietveld refinement ; Neutron diffraction ; Neutrons ; Parameters ; Research facilities ; Research Papers ; Rietveld method ; SNAP beamline ; Spallation ; Two dimensional analysis ; wavelength dispersion</subject><ispartof>Journal of applied crystallography, 2024-10, Vol.57 (5), p.1436-1445</ispartof><rights>2024 Yannick Meinerzhagen et al. published by IUCr Journals.</rights><rights>Yannick Meinerzhagen et al. 2024.</rights><rights>2024. This article is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><rights>Yannick Meinerzhagen et al. 2024 2024</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c3878-da1edefe1a190a79c7044030dec068342c7d077efbfb75f0b8278d3ef5853ed03</cites><orcidid>0000-0002-1925-9624 ; 0000-0002-4918-6251 ; 0000-0002-6278-3034 ; 0000000219259624 ; 0000000249186251 ; 0000000262783034</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1107%2FS1600576724007635$$EPDF$$P50$$Gwiley$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1107%2FS1600576724007635$$EHTML$$P50$$Gwiley$$Hfree_for_read</linktohtml><link.rule.ids>230,315,781,785,886,1418,27929,27930,45579,45580</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/39387076$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/2446766$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Meinerzhagen, Yannick</creatorcontrib><creatorcontrib>Eickmeier, Katharina</creatorcontrib><creatorcontrib>Müller, Peter C.</creatorcontrib><creatorcontrib>Hempelmann, Jan</creatorcontrib><creatorcontrib>Houben, Andreas</creatorcontrib><creatorcontrib>Dronskowski, Richard</creatorcontrib><title>Multidimensional Rietveld refinement of high‐pressure neutron diffraction data of PbNCN</title><title>Journal of applied crystallography</title><addtitle>J Appl Crystallogr</addtitle><description>High‐pressure neutron powder diffraction data from PbNCN were collected on the high‐pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two dimensions for now, potentially more in the future) Rietveld refinement and, for comparison, employing the conventional Rietveld method. To achieve two‐dimensional analysis, a detailed description of the SNAP instrument characteristics was created, serving as an instrument parameter file, and then yielding both cell and spatial parameters as refined under pressure for the first time for solid‐state cyanamides/carbodiimides. The bulk modulus B0 = 25.1 (15) GPa and its derivative B′0 = 11.1 (8) were extracted for PbNCN following the Vinet equation of state. Surprisingly, an internal transition was observed beyond 2.0 (2) GPa, resulting from switching the bond multiplicities (and bending direction) of the NCN2− complex anion. The results were corroborated using electronic structure calculation from first principles, highlighting both local structural and chemical bonding details.
The results are presented of a high‐pressure neutron powder diffraction study on lead cyanamide, carried out with the novel method of multidimensional Rietveld refinement. In addition to better resolution than the standard one‐dimensional case, the results show the first evidence of changing C—N bond multiplicities as a function of pressure, numerically quantified from density functional theory calculations.</description><subject>angular dispersion</subject><subject>Bulk modulus</subject><subject>Carbodiimides</subject><subject>Chemical bonds</subject><subject>Cyanamides</subject><subject>Dimensional analysis</subject><subject>Electronic structure</subject><subject>Equations of state</subject><subject>First principles</subject><subject>high‐pressure studies</subject><subject>lead cyanamide</subject><subject>multidimensional Rietveld refinement</subject><subject>Neutron diffraction</subject><subject>Neutrons</subject><subject>Parameters</subject><subject>Research facilities</subject><subject>Research Papers</subject><subject>Rietveld method</subject><subject>SNAP beamline</subject><subject>Spallation</subject><subject>Two dimensional analysis</subject><subject>wavelength dispersion</subject><issn>1600-5767</issn><issn>0021-8898</issn><issn>1600-5767</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>24P</sourceid><sourceid>WIN</sourceid><recordid>eNqFkc1u1DAQxy0Eoh_wAFxQBJdeFsaxE8cnVK34VCmotAdOlmOPu66y8WI7Rb3xCDwjT4LDlqrAgZNHM7_5z3j-hDyi8IxSEM8_0RagEa2oOYBoWXOH7M6pxZy7eyveIXspXQDQgtb3yQ6TrBOlY5d8fj8N2Vu_xjH5MOqhOvGYL3GwVUTnRyyFXAVXrfz56se375uIKU0RqxGnHMNYWe9c1Cb7OdZZz-zH_nh5_IDcc3pI-PD63Sdnr16eLt8sjj68frs8PFqYskO3sJqiRYdUUwlaSCOAc2Bg0UDbMV4bYUEIdL3rReOg72rRWYau6RqGFtg-ebHV3Uz9Gq0p-0Y9qE30ax2vVNBe_VkZ_Uqdh0tFKW-ByaYoPNkqhJS9SsZnNCsTxhFNVjXnrWjbAh1cj4nhy4Qpq7VPBodBjximpBilDchWgizo07_QizDFcttfFC-grHmh6JYyMaRUjn2zMgU126v-sbf0PL7915uO334WQG6Br37Aq_8rqnfLk_r0rAHesZ-G37HY</recordid><startdate>202410</startdate><enddate>202410</enddate><creator>Meinerzhagen, Yannick</creator><creator>Eickmeier, Katharina</creator><creator>Müller, Peter C.</creator><creator>Hempelmann, Jan</creator><creator>Houben, Andreas</creator><creator>Dronskowski, Richard</creator><general>International Union of Crystallography</general><general>Blackwell Publishing Ltd</general><general>International Union of Crystallography (IUCr)</general><scope>24P</scope><scope>WIN</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><scope>OTOTI</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0002-1925-9624</orcidid><orcidid>https://orcid.org/0000-0002-4918-6251</orcidid><orcidid>https://orcid.org/0000-0002-6278-3034</orcidid><orcidid>https://orcid.org/0000000219259624</orcidid><orcidid>https://orcid.org/0000000249186251</orcidid><orcidid>https://orcid.org/0000000262783034</orcidid></search><sort><creationdate>202410</creationdate><title>Multidimensional Rietveld refinement of high‐pressure neutron diffraction data of PbNCN</title><author>Meinerzhagen, Yannick ; Eickmeier, Katharina ; Müller, Peter C. ; Hempelmann, Jan ; Houben, Andreas ; Dronskowski, Richard</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3878-da1edefe1a190a79c7044030dec068342c7d077efbfb75f0b8278d3ef5853ed03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>angular dispersion</topic><topic>Bulk modulus</topic><topic>Carbodiimides</topic><topic>Chemical bonds</topic><topic>Cyanamides</topic><topic>Dimensional analysis</topic><topic>Electronic structure</topic><topic>Equations of state</topic><topic>First principles</topic><topic>high‐pressure studies</topic><topic>lead cyanamide</topic><topic>multidimensional Rietveld refinement</topic><topic>Neutron diffraction</topic><topic>Neutrons</topic><topic>Parameters</topic><topic>Research facilities</topic><topic>Research Papers</topic><topic>Rietveld method</topic><topic>SNAP beamline</topic><topic>Spallation</topic><topic>Two dimensional analysis</topic><topic>wavelength dispersion</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Meinerzhagen, Yannick</creatorcontrib><creatorcontrib>Eickmeier, Katharina</creatorcontrib><creatorcontrib>Müller, Peter C.</creatorcontrib><creatorcontrib>Hempelmann, Jan</creatorcontrib><creatorcontrib>Houben, Andreas</creatorcontrib><creatorcontrib>Dronskowski, Richard</creatorcontrib><collection>Wiley Online Library (Open Access Collection)</collection><collection>Wiley Online Library (Open Access Collection)</collection><collection>PubMed</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>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Journal of applied crystallography</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Meinerzhagen, Yannick</au><au>Eickmeier, Katharina</au><au>Müller, Peter C.</au><au>Hempelmann, Jan</au><au>Houben, Andreas</au><au>Dronskowski, Richard</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Multidimensional Rietveld refinement of high‐pressure neutron diffraction data of PbNCN</atitle><jtitle>Journal of applied crystallography</jtitle><addtitle>J Appl Crystallogr</addtitle><date>2024-10</date><risdate>2024</risdate><volume>57</volume><issue>5</issue><spage>1436</spage><epage>1445</epage><pages>1436-1445</pages><issn>1600-5767</issn><issn>0021-8898</issn><eissn>1600-5767</eissn><abstract>High‐pressure neutron powder diffraction data from PbNCN were collected on the high‐pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two dimensions for now, potentially more in the future) Rietveld refinement and, for comparison, employing the conventional Rietveld method. To achieve two‐dimensional analysis, a detailed description of the SNAP instrument characteristics was created, serving as an instrument parameter file, and then yielding both cell and spatial parameters as refined under pressure for the first time for solid‐state cyanamides/carbodiimides. The bulk modulus B0 = 25.1 (15) GPa and its derivative B′0 = 11.1 (8) were extracted for PbNCN following the Vinet equation of state. Surprisingly, an internal transition was observed beyond 2.0 (2) GPa, resulting from switching the bond multiplicities (and bending direction) of the NCN2− complex anion. The results were corroborated using electronic structure calculation from first principles, highlighting both local structural and chemical bonding details.
The results are presented of a high‐pressure neutron powder diffraction study on lead cyanamide, carried out with the novel method of multidimensional Rietveld refinement. In addition to better resolution than the standard one‐dimensional case, the results show the first evidence of changing C—N bond multiplicities as a function of pressure, numerically quantified from density functional theory calculations.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><pmid>39387076</pmid><doi>10.1107/S1600576724007635</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0002-1925-9624</orcidid><orcidid>https://orcid.org/0000-0002-4918-6251</orcidid><orcidid>https://orcid.org/0000-0002-6278-3034</orcidid><orcidid>https://orcid.org/0000000219259624</orcidid><orcidid>https://orcid.org/0000000249186251</orcidid><orcidid>https://orcid.org/0000000262783034</orcidid><oa>free_for_read</oa></addata></record> |
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subjects | angular dispersion Bulk modulus Carbodiimides Chemical bonds Cyanamides Dimensional analysis Electronic structure Equations of state First principles high‐pressure studies lead cyanamide multidimensional Rietveld refinement Neutron diffraction Neutrons Parameters Research facilities Research Papers Rietveld method SNAP beamline Spallation Two dimensional analysis wavelength dispersion |
title | Multidimensional Rietveld refinement of high‐pressure neutron diffraction data of PbNCN |
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