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2014

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том 12 / 

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В. Л. Карбовский, А. П. Сорока
«Атомная архитектура ванадатных и арсенатных апатитов кальция и кадмия»
091–103 (2014)

PACS numbers: 61.46.Hk, 61.50.Lt, 61.66.Fn, 71.15.Ap, 71.15.Mb, 71.15.Nc, 87.85.Qr

Using both the APW method with the APW???lo???LO basis functions and the generalized gradient approximation, the atomic structures of Me10(ZO4)6X2 apatite series, where X???F, Cl, OH, Z???V, As, and Me???Ca or Cd, are calculated. The substitutions of all vanadate groups for arsenate ones in the structures of calcium apatite of the Ca10(VO4)6X2 series, where X???F, Cl, OH, are found to be accompanied by a decrease of the Ca(1)–O-bond lengths. As found for Me10(ZO4)6X2 apatites, where X???F, Cl, OH, Z???V, As, and Me???Ca or Cd, the shortest O–O(neighbouring tetrahedron) bond is the O(1)–O(1) bond. The Me(2)–X-bond lengths are found to increase in the Me10(ZO4)6F2???Me10(ZO4)6(OH)2?? ??Me10(ZO4)6Cl2 series, where Me???Ca or Cd, Z???V or As, and X???F, Cl, O(OH). The substitutions of all vanadate groups for arsenate ones in Ca10(VO4)6X2 calcium apatites, where X???F, Cl, OH, cause the decrease of the Ca(1)–O-bond lengths.

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