Large-scale single crystals of Ca9Mg(PO4)6(PO3OH), Ca9Zn(PO4)6(PO3OH), and Ca9Co(PO4)6(PO3OH) were synthesized using hydrothermal technique, and turned out to be similar to natural bone whitlockite. The hexagonal single crystals about 1 mm with high-quality were obtained with this method for the first time. The crystals were of sufficiently good quality for the precision X-ray structural investigation. The compounds crystallize in usual for this structural type trigonal space group R3c. Presence of hydrogen atom in the structure was confirmed by means of infra-red (IR) spectroscopy, differential scanning calorimetry (DSC) and differential thermogravimetry (DTG) methods. Based on the analysis of the local bond valence sum (BVS), a conclusion on the localization of H atoms was made. The formation of O–H groups and hydrogen bonds H⋯O in vicinity of PO4 tetrahedra was shown and similar to bone whitlockite. This research provides new data on possibility of using hydrothermal technique for obtaining doped bone whitlockites. Hydrogen-containing doped whitlockites can combine bioactive properties and improve biocompatibility due to similarity to natural bond. New structural data are useful for finding the ways to better biocompatibility of whitlockite-based materials.

中文翻译：

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通过一步水热反应合成的生物相容性镁、锌和钴白铁矿的晶体结构

大尺寸Ca单晶9镁(PO4）6（采购订单3OH), 钙9锌(PO4）6（采购订单3OH）和钙9钴(PO4）6（采购订单3采用水热技术合成了 OH)，结果与天然骨白铁矿相似。该方法首次获得了1 mm左右的高质量六方单晶。这些晶体的质量足以满足精密 X 射线结构研究的需要。该结构类型的化合物通常结晶为三角空间群右3C。通过红外（IR）光谱、差示扫描量热法（DSC）和差示热重分析（DTG）方法证实了结构中氢原子的存在。通过对局域键价和（BVS）的分析，得出了H原子局域化的结论。PO附近形成O–H基团和氢键H⋯O4显示出四面体并且类似于骨白铁矿。这项研究提供了关于使用水热技术获得掺杂骨白铁矿的可能性的新数据。由于与自然键的相似性，含氢掺杂的辉石可以结合生物活性并提高生物相容性。新的结构数据有助于寻找更好的白磷矿基材料生物相容性的方法。