Synthesis and Crystal Structure of a New Non-Centrosymmetrical Layered Barium Iodide-Thiocyanate Tetrahydrate Ba(SCN)I·4H2O

IF 1.4 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR Journal of Structural Chemistry Pub Date : 2024-12-27 DOI:10.1134/S0022476624120151

V. E. Kireev, K. A. Khasanov, D. O. Charkin, S. M. Aksenov

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Abstract

Single crystals of a new acentric barium iodide-thiocyanate tetrahydrate Ba(SCN)I·4H₂O (1) are prepared by the isothermal evaporation of aqueous solutions containing Ba(SCN)₂·3H₂O and BaI₂·2H₂O in the 1:1 molar ratio. The crystal structure of 1 is determined by XRD. The substance crystallizes in the orthorhombic unit cell, the I2mb space group, a = 7.4803(2) Å, b = 16.0959(4) Å, c = 24.0037(5) Å. The crystal motif is pseudo-layered and is formed by a packing of two types of layers, cationic and anionic ones, parallel to (010). The cationic layer is composed of distorted [BaS₂N₂(H₂O)₆] face-sharing 10-vertex polyhedra forming zigzag chains along the [100] axis. The neighboring chains are combined into a layer through common vertices corresponding to sulfur atoms. The anionic layer is formed by iodine atoms combined with the cationic layer into a 3D framework by O–H⋯I hydrogen bonds.

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新型非中心对称层状碘化钡-四水硫氰酸钡（SCN）I·4H2O的合成与晶体结构

用Ba(SCN)2·3H2O和BaI2·2H2O的摩尔比为1:1的等温蒸发法制备了新型无中心碘化钡-四水合硫氰酸盐Ba(SCN)I·4H2O(1)单晶。用XRD测定了1的晶体结构。该物质在正交晶胞（I2mb空间群）中结晶，a = 7.4803(2) Å， b = 16.0959(4) Å， c = 24.0037(5) Å。晶体基序是伪层状的，由平行于（010）的阳离子层和阴离子层两种类型的层堆积而成。阳离子层由扭曲的[BaS2N2(H2O)6]面共享的10顶点多面体组成，沿[100]轴形成之字形链。相邻的链通过与硫原子对应的共同顶点组合成一层。阴离子层是由碘原子与阳离子层结合形成的，通过O-H⋯I氢键形成三维框架。

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来源期刊

Journal of Structural Chemistry 化学-无机化学与核化学

CiteScore

1.60

自引率

12.50%

发文量

142

审稿时长

8.3 months

期刊介绍： Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.