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Refined crystal structure of Ca[B8O11(OH)(4)] - A synthetic calcium analog of strontioborite

机译:Ca [B8O11(OH)(4)]-锶硼酸钙的合成钙类似物的精细晶体结构

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A calcium analog of strontioborite, namely, Ca[B8O11(OH)(4)], is synthesized under hydrothermal conditions (T = 270 degrees C, P = 20 atm) within the framework of the study of the phase formation in the CaCl2 center dot Rb2CO3 center dot B2O3 system. The crystal structure of the synthetic calcium borate [a = 7.4480(5) angstrom, b = 8.2627(5) angstrom, c = 9.8102(6) angstrom, beta = 108.331 (1)degrees, V = 573.09(6) angstrom(3), space group P2(1), Z = 2, rho(calcd) = 2.15 g/cm(3); Brucker SMART CCD automated diffractometer, 5506 reflections, lambda MoKalpha] is refined by the least-squares procedure in the anisotropic approximation of thermal atomic vibrations to R-1 = 0.050. The calcium borate studied has a crystal structure identical to the structure of the natural strontium borate (strontioborite) Sr[B8O11(OH)(4)] and its calcium analog synthesized earlier. The crystal structure is built up of stacks consisting of skeleton layers (formed by boron-oxygen polyanions) and isolated strontium (calcium) polyhedra located in trigonal holes of the skeleton layers. Through channels that can contain H2O molecules are formed between the stacks. The structure refinement and analysis of the IR spectrum of the synthetic calcium analog of strontioborite do not confirm the previously proposed hypothesis that water molecules are involved in the channels of the structure. A comparative crystal chemical analysis of the calcium borate under investigation and its formula analog, namely, the lead borate Pb[B8O11(OH)(4)], is performed. (C) 2005 Pleiades Publishing, Inc.
机译:在水热条件下(T = 270摄氏度,P = 20 atm),在研究CaCl2中心相形成的框架内,合成了锶硼酸钙的钙类似物Ca [B8O11(OH)(4)]。点Rb2CO3中心点B2O3系统。合成硼酸钙的晶体结构[a = 7.4480(5)埃,b = 8.2627(5)埃,c = 9.8102(6)埃,β= 108.331(1)度,V = 573.09(6)埃(3 ),空间组P2(1),Z = 2,rho(计算值)= 2.15 g / cm(3); Brucker SMART CCD自动衍射仪,反射5506,λMoKα在热原子振动各向异性近似为R-1 = 0.050的过程中,通过最小二乘法进行优化。研究的硼酸钙具有与天然硼酸锶(锶硼酸锶)Sr [B8O11(OH)(4)]及其早期合成的钙类似物相同的晶体结构。晶体结构由由骨架层(由硼-氧聚阴离子形成)和位于骨架层的三角孔中的孤立的锶(钙)多面体组成的堆叠构成。在堆叠之间形成可包含H 2 O分子的直通通道。锶硼酸钙合成钙类似物的结构细化和红外光谱分析并不能证实先前提出的水分子参与结构通道的假设。对所研究的硼酸钙及其式类似物,即硼酸铅Pb [B8O11(OH)(4)]进行了比较晶体化学分析。 (C)2005年Pleiades Publishing,Inc.

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