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Novel aluminophosphate Na6[Al3P5O20] with the original microporous crystal structure established in the study of a pseudomerohedric microtwin
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2021-03-17 , DOI: 10.1107/s2052520621001785
Olga V. Yakubovich , Galina V. Kiriukhina , Anatoliy S. Volkov , Olga V. Dimitrova , Elena Yu. Borovikova

The synthesis and characterization of a new aluminophosphate, Na6[Al3P5O20], obtained as single crystals in the same experiment together with Cl‐sodalite, Na8[Al6Si6O24]Cl2, is reported. Na6[Al3P5O20], with a strongly pseudo‐orthorhombic lattice, is described by the monoclinic crystal structure established in the study of a pseudomerohedric microtwin. The design of Na6[Al3P5O20] can be interpreted as an alternative to sodalite, with a monoclinic (pseudo‐orthorhombic) 2×4×1 super‐structure and unit‐cell parameters multiples of those of sodalite: a ≃ 2as, b ≃ 4bs and ccs. The triperiodic framework is built by AlO6, AlO4 and PO4 polyhedra having vertex‐bridging contacts. While all the oxygen vertices of the Al‐centred octahedra and tetrahedra are shared with phosphate groups, some of the PO4 tetrahedra remain `pendant', e.g. containing vertices not shared with other polyhedra of the aluminophosphate construction. Na atoms occupy framework channels and cavities surrounded by eight‐, six‐ and four‐membered windows with maximal effective pore widths of 4.86 × 3.24 and 4.31 × 3.18 Å. The generalized framework density is equal to 19.8, which means that the compound may be classified as a microporous zeolite. The Na6[Al3P5O20] crystal structure is discussed as being formed from octahedral rods arranged in two perpendicular directions, similar to the rods elongated in one direction in the NASICON‐type compounds, which have been intensively investigated as promising materials for batteries. Analogous properties can be expected for phases with a modified composition of the Na6Al3P5O20 topology, where the Al atoms at the centres of octahedra are replaced by Fe, V or Cr.

中文翻译:

新型铝磷酸钠Na6 [Al3P5O20]具有拟假多面体微孪晶研究中建立的原始微孔晶体结构

据报道,在同一实验中以单晶形式获得的新型铝磷酸盐Na 6 [Al 3 P 5 O 20 ]与Cl-钠钙钠Na 8 [Al 6 Si 6 O 24 ] Cl 2的合成与表征。Na 6 [Al 3 P 5 O 20 ]具有很强的拟斜方晶格,是通过对拟多面体微孪晶的研究建立的单斜晶体结构来描述的。Na 6 [Al 3 P 5 O 20的设计]可以被解释为一种替代方钠石,具有单斜晶系(伪正交)的那些方钠石的2×4×1超结构和晶胞参数的倍数:一个≃2一个小号b ≃4 b小号Çç小号。三重框架由具有顶点桥接触点的AlO 6,AlO 4和PO 4多面体构建。虽然以铝为中心的八面体和四面体的所有氧顶点均与磷酸基团共享,但某些PO 4四面体仍是“悬垂的”,例如包含不与其他铝磷酸盐多面体共享的顶点。Na原子占据被八元,六元和四元窗口围绕的骨架通道和腔,最大有效孔径为4.86×3.24和4.31×3.18Å。广义骨架密度等于19.8,这意味着该化合物可分类为微孔沸石。Na 6 [Al 3 P 5 O 20]晶体结构被认为是由沿两个垂直方向排列的八面体棒形成的,类似于在NASICON型化合物中沿一个方向伸长的棒,这种材料已被广泛研究作为电池的有前途的材料。对于具有改变的Na 6 Al 3 P 5 O 20拓扑组成的相,可以期望具有类似的特性,其中八面体中心的Al原子被Fe,V或Cr取代。
更新日期:2021-04-12
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