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Molybdenum Disorder in Hydrated Sedovite, Ideally U(MoO4)2·nH2O, a Microporous Nanocrystalline Mineral Characterized by Three-Dimensional Electron Diffraction, Density Functional Theory Computations, and Complexity Analysis
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2021-09-24 , DOI: 10.1021/acs.inorgchem.1c01506 Gwladys Steciuk 1 , Boris Kiefer 2 , Wolfgang Hornfeck 1 , Anatoly V Kasatkin 3 , Jakub Plášil 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2021-09-24 , DOI: 10.1021/acs.inorgchem.1c01506 Gwladys Steciuk 1 , Boris Kiefer 2 , Wolfgang Hornfeck 1 , Anatoly V Kasatkin 3 , Jakub Plášil 1
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Sedovite, U4+(Mo6+O4)2·nH2O, is reported as being one of the earliest supergene minerals formed of the secondary zone. The difficulty of isolating enough pure material limits studies to techniques that can access the nanoscale combined with theoretical analyses. The crystal structure of sedovite has been solved and refined using the dynamical approach from three-dimensional electron diffraction data collected on natural nanocrystals found among iriginite. At 100 K, sedovite is monoclinic a ≈ 6.96 Å, b ≈ 9.07 Å, c ≈ 12.27 Å, and V ≈ 775 Å3 with space group C2/c. The microporous structure presents a characteristic framework built from uranium polyhedra and disordered Mo pyramids creating pore hosting water molecules. To confirm the formula U4+(Mo6+O4)2·nH2O, the possible presence of a hydroxyl group that would promote Mo5+ was tested with density functional theory (DFT) computations at the ambient temperature. DFT predicts that sedovite is a ferromagnetic insulator with a fundamental bandgap of Eg ∼ 1.7 eV with its chemical and physical properties dominated by U4+ rather than Mo6+. The structural complexity, IG,tot, of sedovite was evaluated in order to get indirect information about the missing formation conditions.
中文翻译：
水合 Sedovite 中的钼紊乱，理想情况下是 U(MoO4)2·nH2O，一种以三维电子衍射、密度泛函理论计算和复杂性分析为特征的微孔纳米晶矿物
据报道，Sedovite U 4+ (Mo 6+ O 4 ) 2 · n H 2 O 是次生带最早形成的表生矿物之一。分离足够纯材料的困难限制了对可以访问纳米级与理论分析相结合的技术的研究。已经使用动力学方法从在 iriginite 中发现的天然纳米晶体上收集的三维电子衍射数据中解决和改进了橄榄石的晶体结构。在 100 K 时，sedovite 是单斜晶系a ≈ 6.96 Å，b ≈ 9.07 Å，c ≈ 12.27 Å，V ≈ 775 Å 3空间群为C 2/ c。微孔结构呈现出由铀多面体和无序的钼金字塔构建的特征框架，从而产生容纳水分子的孔隙。为了确认公式 U 4+ (Mo 6+ O 4 ) 2 · n H 2 O，在环境温度下用密度泛函理论 (DFT) 计算测试了促进 Mo 5+的羟基的可能存在。DFT 预测，sedovite 是一种铁磁绝缘体，基本带隙为E g ∼ 1.7 eV，其化学和物理性质以 U 4+为主而不是 Mo 6+。评估了橄榄石的结构复杂性I G,tot以获得关于缺失地层条件的间接信息。
更新日期：2021-10-18
中文翻译：
水合 Sedovite 中的钼紊乱，理想情况下是 U(MoO4)2·nH2O，一种以三维电子衍射、密度泛函理论计算和复杂性分析为特征的微孔纳米晶矿物
据报道，Sedovite U 4+ (Mo 6+ O 4 ) 2 · n H 2 O 是次生带最早形成的表生矿物之一。分离足够纯材料的困难限制了对可以访问纳米级与理论分析相结合的技术的研究。已经使用动力学方法从在 iriginite 中发现的天然纳米晶体上收集的三维电子衍射数据中解决和改进了橄榄石的晶体结构。在 100 K 时，sedovite 是单斜晶系a ≈ 6.96 Å，b ≈ 9.07 Å，c ≈ 12.27 Å，V ≈ 775 Å 3空间群为C 2/ c。微孔结构呈现出由铀多面体和无序的钼金字塔构建的特征框架，从而产生容纳水分子的孔隙。为了确认公式 U 4+ (Mo 6+ O 4 ) 2 · n H 2 O，在环境温度下用密度泛函理论 (DFT) 计算测试了促进 Mo 5+的羟基的可能存在。DFT 预测，sedovite 是一种铁磁绝缘体，基本带隙为E g ∼ 1.7 eV，其化学和物理性质以 U 4+为主而不是 Mo 6+。评估了橄榄石的结构复杂性I G,tot以获得关于缺失地层条件的间接信息。
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