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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structure Determination of CuTh_2(PO)4)_3
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Structure Determination of CuTh_2(PO)4)_3

机译：CuTh_2（PO）4）_3的结构确定

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摘要

The crystal structure of CuTh2(PO4)3, copper dithorium triphosphate, has been solved ab initio from conventional monochromatic X-ray powder diffraction and refined with neutron powder diffraction data. The symmetry is monoclinic, space group C2/c. The heavy-atom positions were found from a Patterson map calculated from integrated intensities extracted by whole-pattern fitting. Successive Fourier syntheses were used to locate the remaining atoms. The Th atoms and PO4 groups exhibit an arrangement related to that found in the M'Th2(PO4)3 phases, with large sites in which the monovalent cations are located. In the title compound, these sites are elongated along a and shortened along b so that the Cu+ ions, located on inversion centres, are linearly bonded to two phosphate groups with two short Cu-0 distances of 1.828 A.
机译：CuTh2（PO4）3（三磷酸二th合铜）的晶体结构已从常规的单色X射线粉末衍射中解开，并用中子粉末衍射数据精制。对称是单斜的，空间群为C2 / c。从Patterson图中找到重原子位置，该图是根据通过整体模式拟合提取的积分强度计算得出的。连续傅里叶合成用于定位剩余的原子。 Th原子和PO4基团的排列与M'Th2（PO4）3相中的排列有关，具有一价阳离子所在的较大位点。在标题化合物中，这些位点沿a方向延长，沿b方向缩短，因此位于反转中心的Cu +离子与两个磷酸根基团线性键合，两个磷酸根的Cu-0距离较短，为1.828 A.

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