Simultaneous presence of (Si₃O₁₀)^{8鈭?/sup> and (Si₂O₇)6鈭?/sup> groups in new synthetic mixed sorosilicates: BaY₄(Si₂O₇)(Si₃O₁₀) and isotypic compounds, studied by single-crystal X-ray diffraction, Raman spectroscopy and DFT calculations}

详细信息    查看全文

• 作者：Maria Wierzbicka-Wieczorek ; Daniel M. T枚bbens ; Uwe Kolitsch ; Ekkehart Tillmanns
• 关键词：Flux-growth method ; Crystal structure ; Sorosilicates ; Single-crystal X-ray diffraction ; Raman spectroscopy ; DFT calculations
• 刊名：Journal of Solid State Chemistry
• 出版年：November, 2013
• 年：2013
• 卷：207
• 期：Complete
• 页码：94-104
• 全文大小：1697 K

文摘

Three new, isotypic silicate compounds, BaY₄(Si₂O₇)(Si₃O₁₀), SrYb₄(Si₂O₇)(Si₃O₁₀) and SrSc₄(Si₂O₇)(Si₃O₁₀), were synthesized using high-temperature flux growth techniques, and their crystal structures were solved from single-crystal X-ray intensity data: monoclinic, P2₁/m, with a=5.532(1)/5.469(1)/5.278(1), b=19.734(4)/19.447(4)/19.221(4), c=6.868(1)/6.785(1)/6.562(1) 脜, 尾=106.53(3)/106.20(3)/106.50(3)掳, V=718.8(2)/693.0(2)/638.3(2) 脜³, R(F)=0.0225/0.0204/0.0270, respectively. The topology of the novel structure type contains isolated horseshoe-shaped Si₃O₁₀ groups (Si-Si-Si=93.15-95.98掳), Si₂O₇ groups (Si-O_bridge-Si=180掳, symmetry-restricted) and edge-sharing M(1)O₆ and M(2)O₆ octahedra. Single-crystal Raman spectra of the title compounds were measured and compared with Raman spectroscopic data of chemically and topologically related disilicates and trisilicates, including BaY₂(Si₃O₁₀) and SrY₂(Si₃O₁₀). The band assignments are supported by additional theoretical calculation of Raman vibrations by DFT methods.