The molecular structures of CaO–FeO_x–SiO₂ slags and their inorganic polymer counterparts were determined using neutron and X‐ray scattering with subsequent pair distribution function (PDF) analysis. The slags were synthesized with approximate molar compositions: 0.17CaO–0.83FeO–SiO₂ and 0.33CaO–0.67FeO–SiO₂ (referred to as low‐Ca and high‐Ca, respectively)_. The PDF data on the slags reasserted the predominantly glassy nature of this iron‐rich industrial byproduct. The dominant metal‐metal correlation was Fe–Si (3.20‐3.25 Å), with smaller contributions from Fe–Ca (3.45‐3.50 Å) and Fe–Fe (2.95‐3.00 Å). After inorganic polymer synthesis, a rise in the amount of Fe³⁺ was observed via the shift of the Fe–O bond length to shorter distances. This shortening of the Fe–O distance in the binder is also evidenced by the apparent rise of the Fe–Fe correlation at 2.95‐3.00 Å, although this feature may also suggest a potential aggregation of FeO_x clusters. In general, the atomic arrangements of the reaction product was shown to be very similar to the precursor structure and the dominance of the Fe–Si correlation suggests the participation of Fe in the silicate network. The binder was shown to be glassy, as no distinct atom‐atom correlations were observed beyond 8 Å.

中文翻译：

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CaO–FeOx–SiO2玻璃渣的分子结构及所得的无机聚合物粘结剂

使用中子和X射线散射以及随后的成对分布函数（PDF）分析确定了CaO–FeO _x –SiO ₂炉渣及其无机聚合物对应物的分子结构。炉渣的合成具有近似的摩尔组成：0.17CaO–0.83FeO–SiO ₂和0.33CaO–0.67FeO–SiO ₂（分别称为低钙和高钙）_。矿渣的PDF数据再次证实了这种富含铁的工业副产品的主要玻璃态性质。主要的金属-金属相关性是Fe-Si（3.20-3.25Å），Fe-Ca（3.45-3.50Å）和Fe-Fe（2.95-3.00Å）的贡献较小。无机高分子合成后，Fe ³⁺的量增加通过将Fe-O键的长度转移到更短的距离可以观察到。粘结剂中Fe–O距离的这种缩短也可以通过Fe–Fe相关性在2.95-3.00Å处的明显升高来证明，尽管该特征也可能暗示了FeO _x团簇的潜在聚集。通常，反应产物的原子排列与前体结构非常相似，Fe-Si相关性的优势表明Fe参与了硅酸盐网络。粘合剂显示为玻璃状，因为未观察到超过8Å的原子与原子之间的相关性。