{"title":"用常规粉末衍射数据从头计算α-NaCaAlF6的结构","authors":"A. Le Bail, A. Hemon-Ribaud, G. Courbion","doi":"10.1016/S0992-4361(98)80007-6","DOIUrl":null,"url":null,"abstract":"<div><p>α-NaCaAlF<sub>6</sub> is prepared by solid state reaction as poor quality crystals. The structure is determined <em>ab initio</em> from conventional X-ray powder data. The cell is monoclinic, space group P2<sub>1</sub>/c, Z = 8, with a = 8.7423(3) Å, b = 5.1927(2) Å, c = 20.3514(9) Å and β = 91.499(2)°. The final Rietveld refinement leads to R<sub>P</sub> = 10.6% and R<sub>B</sub> = 5.2 %. The structure is built up from isolated AlF<sub>6</sub> octahedra, interconnected by CaF<sub>7</sub> polyhedra sandwiched between layers of NaF<sub>8</sub> and NaF<sub>7</sub> polyhedra extending in the be plane.</p></div>","PeriodicalId":100507,"journal":{"name":"European Journal of Solid State and Inorganic Chemistry","volume":"35 3","pages":"Pages 265-272"},"PeriodicalIF":0.0000,"publicationDate":"1998-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0992-4361(98)80007-6","citationCount":"8","resultStr":"{\"title\":\"Structure of α-NaCaAlF6 determined ab initio from conventional powder diffraction data\",\"authors\":\"A. Le Bail, A. Hemon-Ribaud, G. Courbion\",\"doi\":\"10.1016/S0992-4361(98)80007-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>α-NaCaAlF<sub>6</sub> is prepared by solid state reaction as poor quality crystals. The structure is determined <em>ab initio</em> from conventional X-ray powder data. The cell is monoclinic, space group P2<sub>1</sub>/c, Z = 8, with a = 8.7423(3) Å, b = 5.1927(2) Å, c = 20.3514(9) Å and β = 91.499(2)°. The final Rietveld refinement leads to R<sub>P</sub> = 10.6% and R<sub>B</sub> = 5.2 %. The structure is built up from isolated AlF<sub>6</sub> octahedra, interconnected by CaF<sub>7</sub> polyhedra sandwiched between layers of NaF<sub>8</sub> and NaF<sub>7</sub> polyhedra extending in the be plane.</p></div>\",\"PeriodicalId\":100507,\"journal\":{\"name\":\"European Journal of Solid State and Inorganic Chemistry\",\"volume\":\"35 3\",\"pages\":\"Pages 265-272\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1998-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S0992-4361(98)80007-6\",\"citationCount\":\"8\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"European Journal of Solid State and Inorganic Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0992436198800076\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"European Journal of Solid State and Inorganic Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0992436198800076","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 8
摘要
α-NaCaAlF6是通过固相反应制备的质量较差的晶体。结构是由传统的x射线粉末数据从头开始确定的。细胞为单斜细胞，空间群P21/c, Z = 8, a = 8.7423(3) Å， b = 5.1927(2) Å， c = 20.3514(9) Å， β = 91.499(2)°。最终的Rietveld细化导致RP = 10.6%和RB = 5.2%。该结构由孤立的AlF6八面体组成，由夹在NaF8和NaF7多面体层之间的CaF7多面体相互连接。
Structure of α-NaCaAlF6 determined ab initio from conventional powder diffraction data
α-NaCaAlF6 is prepared by solid state reaction as poor quality crystals. The structure is determined ab initio from conventional X-ray powder data. The cell is monoclinic, space group P21/c, Z = 8, with a = 8.7423(3) Å, b = 5.1927(2) Å, c = 20.3514(9) Å and β = 91.499(2)°. The final Rietveld refinement leads to RP = 10.6% and RB = 5.2 %. The structure is built up from isolated AlF6 octahedra, interconnected by CaF7 polyhedra sandwiched between layers of NaF8 and NaF7 polyhedra extending in the be plane.
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