Triclinic apatites

被引:51
作者
Baikie, Tom
Mercier, Patrick H. J.
Elcombe, Margaret M.
Kim, Jean Y.
Le Page, Yvon
Mitchell, Lyndon D.
White, T. J.
Whitfield, Pamela S.
机构
[1] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore
[2] Natl Res Council Canada, Inst Chem Proc & Environm Technol, Ottawa, ON K1A 0R6, Canada
[3] Australian Nucl Sci & Technol Org, Bragg Inst, Menai, NSW 2234, Australia
[4] Natl Res Council Canada, Inst Res Construct, Ottawa, ON K1A 0R6, Canada
关键词
D O I
10.1107/S0108768106053316
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Apatites commonly adopt P6(3)/m hexagonal symmetry. More rarely, monoclinic chemical analogues have been recognized, including the biologically significant hydroxyapatite, Ca-10(PO4) 6( OH) 2, but the driving force towards lower symmetry has not been systematically examined. A combination of diffraction observations and ab initio calculations for Ca-10(AsO4)(6)F-2 and Ca-10(VO4)(6)F-2 show these materials are triclinic P $(1) over bar $ apatites in which the AsO4 and VO4 tetrahedra tilt to relieve stress at the metal and metalloid sites to yield reasonable bond-valence sums. An analysis of the triclinic non-stoichiometric apatites La-10 - x(GeO4)(6)O3 - 1.5x and Ca-10(PO4)(6)(OH)(2 - x)O-x/2 confirms this scheme of tetrahedral rotations, while Cd-10(PO4)(6)F-2 and Ca-10(CrO4)(6)F-2 are predicted to be isostructural. These distortions are in contrast to the better known P112(1)/b monoclinic dimorphs of chloroapatite and hydroxyapatite, where the impetus for symmetry reduction is ordered anion (OH- and Cl-) displacements which are necessary to obtain acceptable bond lengths. These results are important for designing apatites with specific structural and crystal-chemical characteristics.
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页码:251 / 256
页数:6
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