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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >A one-dimensional metal embedded in salt matrices: Synthesis, modulated crystal structures, electrical conductivity, and chemical bonding of ~1_∞[PdBi_6] [(Bl,Sn) _(1-δ)Br_(5-δ)]
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A one-dimensional metal embedded in salt matrices: Synthesis, modulated crystal structures, electrical conductivity, and chemical bonding of ~1_∞[PdBi_6] [(Bl,Sn) _(1-δ)Br_(5-δ)]

机译：嵌入盐矩阵中的一维金属：〜1_∞[PdBi_6] [（Bl，Sn）_（1-δ）Br_（5-δ）]的合成，调制的晶体结构，电导率和化学键

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摘要

The metal-rich compounds [PdBi_6][(Bi,Sn) _(1-δ)Br_(5-δ)] with δ_1 = 2/13, δ_1 = 5/26, or δ_2= δ'_2 = 1In were synthesized from Bi_2Pd, BiBr_3, and Sn at 300 °C. The crystal structures contain, intermetallic rods ~1_∞[Pd@Bi_(2/1)Bi_(8/2)]~(2,5+)embedded in salt-like matrices, which, consist of groups of bromido-bismuthate(III)- stannate(H) octahedra [(Bi,Sn)_nBI_(4n+2)]~(m-) (n = 2, 3) and isolated Br~- ions. Metrical incompatibilities of the two subsystems in the crystalline metal-salt hybrid result in non-stoichiometry of the salt part associated with, complex superstructures. The average structure is described in the orthorhombic space group Pmmm with a ? 408 pm, b ? 2263 pm, c ? 849 pm. It feigns statistical distribution of vacancies and orientational disorder of the concatenated octahedra. By choosing the modulation vectors q_1 = 2/ta* + 1/2b* + 1/2c* with t _1 = 13 or t_2 = 1.2, the additional weak. reflections of the diffraction, patterns are indexed. Ordered structure models are achieved in the [3+l]-dimensional superspace group Pmmm(α~(1/2)~(1/2))000 Metallic conductivity along [100], i. e. the direction of the ~1_∞[Pd@Bi_(2/1)Bi_(8/2)] ~(2,5+) rods, was determined for a single-crystal. One-dimensional band structure calculations reveal. Bi p-bands crossing the Fermi level for formula charges higher than 2_+. The electron localization indicator (ELI) indicates two-center Bi-Bi bonds as well as multi-center bonds inside the metallic part, whereas the bismuth lone-pairs point towards the non-conducting part of the structure.
机译：合成了δ_1= 2/13，δ_1= 5/26或δ_2=δ'_2= 1In的富金属化合物[PdBi_6] [（Bi，Sn）_（1-δ）Br_（5-δ）]在300°C下来自Bi_2Pd，BiBr_3和Sn。晶体结构包含嵌入在盐状基质中的金属间化合物棒〜1_∞[Pd @ Bi_（2/1）Bi_（8/2）]〜（2,5+），由棒状溴化铋（ III）-锡酸（H）八面体[（Bi，Sn）_nBI_（4n + 2）]〜（m-）（n = 2，3）和离析的Br-离子。晶体金属-盐杂化物中两个子系统的计量不相容性导致与复杂的超结构有关的盐部分的化学计量不当。平均结构描述在正交空间群Pmmm中，带有？ 408 pm，b？ 2263 pm，c？ 849下午它伪装了级联八面体的空位和取向障碍的统计分布。通过选择调制矢量q_1 = 2 / ta * + 1 / 2b * + 1 / 2c *，其中t _1 = 13或t_2 = 1.2，这是附加的弱点。衍射的反射，图案被索引。在[3 + 1]维超空间群Pmmm（α〜（1/2）〜（1/2））000沿[100] i的金属电导率中获得有序结构模型。 e。对于单晶，确定了〜1_∞[Pd @ Bi_（2/1）Bi_（8/2）]〜（2,5+）棒的方向。一维带状结构的计算揭示了这一点。穿过费米能级的Bi p波段的公式电荷高于2_ +。电子定位指示器（ELI）指示金属部分内部的双中心Bi-Bi键以及多中心键，而铋孤对指向结构的非导电部分。

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