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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Chemical bonding and pressure-induced change of the electron configuration of ytterbium in beta-YbAgGa2
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Chemical bonding and pressure-induced change of the electron configuration of ytterbium in beta-YbAgGa2

机译：β-YbAgGa2中的化学键合和压力诱导的电子构型变化

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摘要

Single-phase polycrystalline samples of the intermetallic compound beta-YbAgGa2 were synthesized by inductive heating and subsequent annealing for eight weeks at 670 K. Magnetic properties were characterized by susceptibility measurements and indicated intermediate valence of ytterbium at ambient pressure. Angle-dispersive X-ray powder diffraction data of orthorhombic beta-YbAgGa2 indicate stability of the phase in the investigated pressure range from 0.1 MPa (ambient pressure) to 19 GPa. The pressure-induced volume decrease is accompanied by an increase of the effective valence from 2.17 at ambient conditions to 2.71 at 16 GPa as evaluated by X-ray absorption spectroscopy at the Yb L-III threshold. Analysis of the chemical bonding in beta-YbAgGa2 by integrating the electron density of the polyanion in basins as defined by the electron localization function results in an electron count Yb2.7+ [(Ag0.2-)(Ga1(3b)(1.0-))(Ga2(4b)(1.5-))]. This finding is close to the expected values calculated by means of the Zintl rules and fits well the results of magnetic susceptibility measurements and XAS investigations.
机译：金属间化合物β-YbAgGa2的单相多晶样品通过感应加热并随后在670 K下退火八周合成。磁化率通过磁化率测量表征，并指示ambient在环境压力下的中间价。正交晶β-YbAgGa2的角度色散X射线粉末衍射数据表明，在研究压力范围为0.1 MPa（环境压力）至19 GPa时，相稳定。通过X射线吸收光谱法在Yb L-III阈值评估，压力引起的体积减少伴随着有效价数从环境条件下的2.17增加到16 GPa下的2.71。通过积分盆地中聚阴离子的电子密度（由电子局部函数定义）来分析β-YbAgGa2中的化学键合，得出电子数Yb2.7 + [（Ag0.2-）（Ga1（3b）（1.0- ））（Ga2（4b）（1.5-））]。这一发现与通过Zintl规则计算出的期望值接近，并且非常适合磁化率测量和XAS研究的结果。

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