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 Navigation through high-dimensional chemical space: discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2 高维化学空间导航：Ba5Y13[SiO4]8O8.5和Ba3Y2[Si2O7]2的发现
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物理
材料科学
计算机科学
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| 其它 | Two compounds were discovered in the well-studied BaO–Y2O3–SiO2 phase field. Two different experimental routines were used for the exploration of this system due to the differences of synthetic conditions and competition with a glass field. The first phase Ba5Y13[SiO4]8O8.5 was isolated through a combination of energy dispersive X-ray spectroscopy analysis and diffraction techniques which guided the exploration. The second phase Ba3Y2[Si2O7]2 was located using iterative algorithmic identification of target compositions. The structure solution of the new compounds was aided by continuous rotation electron diffraction, and the structures were refined against combined synchrotron and neutron time-of-flight powder diffraction. Ba5Y13[SiO4]8O8.5 crystallizes in I[4 with combining macron]2m, a = 18.92732(1), c = 5.357307(6) Å and represents its own structure type which combines elements of structures of known silicates embedded in |
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