Ca2B6O6(OH)10·2(H2O) (meyerhoferite)高磷晶型的晶体结构

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2021-11-05 DOI:10.1107/s2052520621009768

D. Comboni, T. Porȩba, F. Pagliaro, Tommaso Battiston, P. Lotti, G. Gatta, G. Garbarino, M. Hanfland

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引用次数: 2

摘要

利用单晶同步x射线衍射数据测定了高压多晶meyerhoferite的晶体结构，理想情况下为Ca2B6O6(OH)10·2(H2O)。Meyerhofferite经历一阶等对称相变到Meyerhofferite - ii，介于3.15和3.75 GPa之间，具有较大的体积不连续。相变的标志是硼B1位点的配位数从III到IV的增加，导致更紧密的互连和更少的可压缩结构。讨论了两种晶型之间的主要结构差异以及原子尺度上p诱导的变形机制。

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Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)

The crystal structure of the high-pressure polymorph of meyerhofferite, ideally Ca2B6O6(OH)10·2(H2O), has been determined by means of single-crystal synchrotron X-ray diffraction data. Meyerhofferite undergoes a first-order isosymmetric phase transition to meyerhofferite-II, bracketed between 3.15 and 3.75 GPa, with a large volume discontinuity. The phase transition is marked by an increase in the coordination number of the boron B1 site, from III to IV, leading to a more interconnected and less compressible structure. The main structural differences between the two polymorphs and the P-induced deformation mechanisms at the atomic scale are discussed.

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Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

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