Aplanarity of CO3 groups: a theoretical investigation
Density functional theory‐based calculations have been used to demonstrate that the aplanarity of CO groups in some carbonates such as dolomite, CaMg(CO), aragonite, CaCO, and norsethite, BaMg(CO), is a ground‐state property. This distortion stabilizes dolomite by ∼500 J mol. Up to at least 6 GPa, t...
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| Veröffentlicht in: | Acta crystallographica. Section B, Structural science Structural science, 2000-08, Vol.56 (4), p.648-653 |
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| container_title | Acta crystallographica. Section B, Structural science |
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| creator | Winkler, Björn Zemann, Josef Milman, Victor |
| description | Density functional theory‐based calculations have been used to demonstrate that the aplanarity of CO groups in some carbonates such as dolomite, CaMg(CO), aragonite, CaCO, and norsethite, BaMg(CO), is a ground‐state property. This distortion stabilizes dolomite by ∼500 J mol. Up to at least 6 GPa, the aplanarity of CO groups in dolomite is independent of pressure. In aragonite the aplanarity increases slightly on increasing pressure, while a significant tilting of the CO groups occurs. The calculations do not support previous findings of anomalously low values for the pressure derivative of the bulk moduli, , of aragonite and dolomite. Instead, the computed pressure dependences of the unit‐cell volumes correspond to = 5.0 (5) for aragonite and = 4 (1) for dolomite, when fitted with a third‐order Birch–Murnaghan equation‐of‐state. |
| doi_str_mv | 10.1107/S0108768100003621 |
| format | Article |
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This distortion stabilizes dolomite by ∼500 J mol. Up to at least 6 GPa, the aplanarity of CO groups in dolomite is independent of pressure. In aragonite the aplanarity increases slightly on increasing pressure, while a significant tilting of the CO groups occurs. The calculations do not support previous findings of anomalously low values for the pressure derivative of the bulk moduli, , of aragonite and dolomite. Instead, the computed pressure dependences of the unit‐cell volumes correspond to = 5.0 (5) for aragonite and = 4 (1) for dolomite, when fitted with a third‐order Birch–Murnaghan equation‐of‐state.</description><identifier>ISSN: 0108-7681</identifier><identifier>EISSN: 1600-5740</identifier><identifier>DOI: 10.1107/S0108768100003621</identifier><identifier>PMID: 10944255</identifier><identifier>CODEN: ASBSDK</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Aplanarity ; Carbonates ; Condensed matter: structure, mechanical and thermal properties ; Density functional theory ; Earth sciences ; Earth, ocean, space ; Exact sciences and technology ; High-pressure and shock-wave effects in solids and liquids ; Mechanical and acoustical properties of condensed matter ; Mineralogy ; Non silicates ; Physics</subject><ispartof>Acta crystallographica. 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Instead, the computed pressure dependences of the unit‐cell volumes correspond to = 5.0 (5) for aragonite and = 4 (1) for dolomite, when fitted with a third‐order Birch–Murnaghan equation‐of‐state.</description><subject>Aplanarity</subject><subject>Carbonates</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Density functional theory</subject><subject>Earth sciences</subject><subject>Earth, ocean, space</subject><subject>Exact sciences and technology</subject><subject>High-pressure and shock-wave effects in solids and liquids</subject><subject>Mechanical and acoustical properties of condensed matter</subject><subject>Mineralogy</subject><subject>Non silicates</subject><subject>Physics</subject><issn>0108-7681</issn><issn>1600-5740</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2000</creationdate><recordtype>article</recordtype><recordid>eNplkEtOwzAQhi0EoqVwADYoC8QuMH7FDrtSQYtUUaEWIVaWmzjFkCYhToEeiktwMly1PCRmFrP4v39eCB1iOMUYxNkYMEgRSQw-aETwFmrjCCDkgsE2aq_kcKW30J5zTx5iWMIuamGIGSOct5HoVrkudG2bZVBmQW9Eg1ldLip3HuigeTRlbRqb6Dz4_LDFq3GNnenGlsU-2sl07szBpnbQ3dXlpDcIh6P-da87DC0llISSxTwFTkUsmZmmOkkYBUo4SQWkIklimqRMZFz6ZKngJvMrxlnKQTMBU0k76GTdt6rLl4Wfr-bWJSb3S5ty4ZSACCKKIw8ebcDFdG5SVdV2ruul-j7VA8cbQDt_UFbrIrHul2MSkzj2mFxjbzY3yz9t1Orl6t_LVffhYtgDIMRbw7XVusa8_1h1_awiQQVX9zd9NelLOrgdM3VLvwDmRIBC</recordid><startdate>200008</startdate><enddate>200008</enddate><creator>Winkler, Björn</creator><creator>Zemann, Josef</creator><creator>Milman, Victor</creator><general>International Union of Crystallography</general><general>Blackwell</general><scope>BSCLL</scope><scope>IQODW</scope><scope>NPM</scope><scope>7X8</scope></search><sort><creationdate>200008</creationdate><title>Aplanarity of CO3 groups: a theoretical investigation</title><author>Winkler, Björn ; Zemann, Josef ; Milman, Victor</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i3232-8495d0537984ebdacc4303252d70d7cc93cd47f585854d75ef0419fd50a470b83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2000</creationdate><topic>Aplanarity</topic><topic>Carbonates</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Density functional theory</topic><topic>Earth sciences</topic><topic>Earth, ocean, space</topic><topic>Exact sciences and technology</topic><topic>High-pressure and shock-wave effects in solids and liquids</topic><topic>Mechanical and acoustical properties of condensed matter</topic><topic>Mineralogy</topic><topic>Non silicates</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Winkler, Björn</creatorcontrib><creatorcontrib>Zemann, Josef</creatorcontrib><creatorcontrib>Milman, Victor</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>MEDLINE - Academic</collection><jtitle>Acta crystallographica. Section B, Structural science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Winkler, Björn</au><au>Zemann, Josef</au><au>Milman, Victor</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Aplanarity of CO3 groups: a theoretical investigation</atitle><jtitle>Acta crystallographica. Section B, Structural science</jtitle><addtitle>Acta Cryst. B</addtitle><date>2000-08</date><risdate>2000</risdate><volume>56</volume><issue>4</issue><spage>648</spage><epage>653</epage><pages>648-653</pages><issn>0108-7681</issn><eissn>1600-5740</eissn><coden>ASBSDK</coden><abstract>Density functional theory‐based calculations have been used to demonstrate that the aplanarity of CO groups in some carbonates such as dolomite, CaMg(CO), aragonite, CaCO, and norsethite, BaMg(CO), is a ground‐state property. This distortion stabilizes dolomite by ∼500 J mol. Up to at least 6 GPa, the aplanarity of CO groups in dolomite is independent of pressure. In aragonite the aplanarity increases slightly on increasing pressure, while a significant tilting of the CO groups occurs. The calculations do not support previous findings of anomalously low values for the pressure derivative of the bulk moduli, , of aragonite and dolomite. Instead, the computed pressure dependences of the unit‐cell volumes correspond to = 5.0 (5) for aragonite and = 4 (1) for dolomite, when fitted with a third‐order Birch–Murnaghan equation‐of‐state.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><pmid>10944255</pmid><doi>10.1107/S0108768100003621</doi><tpages>6</tpages></addata></record> |
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| ispartof | Acta crystallographica. Section B, Structural science, 2000-08, Vol.56 (4), p.648-653 |
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| source | Crystallography Journals Online; Access via Wiley Online Library |
| subjects | Aplanarity Carbonates Condensed matter: structure, mechanical and thermal properties Density functional theory Earth sciences Earth, ocean, space Exact sciences and technology High-pressure and shock-wave effects in solids and liquids Mechanical and acoustical properties of condensed matter Mineralogy Non silicates Physics |
| title | Aplanarity of CO3 groups: a theoretical investigation |
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