Inorganic Chemistry最新文献_第5页

Characterization of Bonding Motifs in Actinide Fluoride Compounds with the Actinide (Ac–U) in the Maximum Oxidation State Using Electronic Structure Theory 利用电子结构理论表征锕系氟化物与最大氧化态锕系（Ac-U）的键基序

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-06 DOI: 10.1021/acs.inorgchem.5c05025

Kayleigh R. Autry, Jackson W. Maxwell, David A. Dixon

Density functional theory (B3LYP) and correlated molecular orbital theory (CCSD(T)) calculations were used to predict the properties of novel actinide–fluoride complexes formed by the addition of a fluorine to AnF_n compounds, with actinides in their normal maximum oxidation state (n), leading to the formation of an ion-pair complex [AnF_n–1⁺][F₂^–] for the earlier actinides (Ac, Th, and Pa). UF₇ prefers a structure with a weakly associated fluorine, forming a [UF₆][F^•] complex, likely due to steric hindrance. Ionization of [AnF_n–1⁺][F₂^–] forms a weakly bound [AnF_n–1⁺][F₂] complex. Ionization of AnF_n leads to the formation of [AnF_n–2²⁺][F₂^–] complex so that the electron is not removed from the actinide and maintains the An oxidation state. The ionization energies, An–F bond dissociation energies, and enthalpy for the loss of F₂^0/– of these complexes are in agreement with the available experimental data. The fluoride affinities of AnF_n and the electron affinities of AnF_n+1 were calculated. The fluoride affinities are large and comparable to those of AsF₅ and SbF₅ so they are strong Lewis acids. The electron affinities are sizable, indicating that AnF_n+1^– will be powerful oxidizing agents and should be considered in models of molten salt reactors when fluoride is present.

利用密度泛函理论（B3LYP）和相关分子轨道理论（CCSD(T)）计算预测了新型锕系-氟化物配合物的性质，这种配合物是在AnFn化合物中加入氟后形成的，锕系元素处于正常最大氧化态(n)，导致早期的锕系元素（Ac、Th和Pa）形成离子对配合物[AnFn - 1+][F2 -]。UF7倾向于具有弱相关氟的结构，形成[UF6][F•]配合物，可能是由于位阻。[AnFn-1 +][F2 -]电离形成弱结合的[AnFn-1 +][F2]络合物。AnFn的电离导致[AnFn - 22+][F2 -]络合物的形成，因此电子不会从锕系元素上移除并保持An氧化态。这些配合物的电离能、An-F键解离能和F20/ -损失的焓值与现有实验数据一致。计算了AnFn的氟亲和和AnFn+1的电子亲和。与AsF5和SbF5的氟亲和度相当，因此它们是强路易斯酸。电子亲和是相当大的，表明AnFn+1 -将是强大的氧化剂，应考虑在熔盐反应堆模型时，氟的存在。

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引用次数: 0

Local Electronic Structure, Magnetic Properties, and Optical Transitions of Nd:YAG: An Integrated Quantum Chemical Methods and Magnetic Resonance Study Nd:YAG的局域电子结构、磁性和光学跃迁：量子化学方法和磁共振的综合研究

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-06 DOI: 10.1021/acs.inorgchem.5c04828

Md. Ashraful Islam, Jonas Koppe, Gabriel Balavoine, Andrew J. Pell

Lanthanide ions embedded in crystalline hosts are central to modern technologies, where their unique magnetic and optical properties arise from spin–orbit coupling shaped by the local coordination environment. Here, we provide a unified computational–experimental framework to probe these interactions for Nd³⁺ in yttrium aluminum garnet (Nd:YAG). Multiconfigurational variational–perturbative complete active space-based calculations with spin–orbit treatments accurately capture the crystal field splitting, magnetic anisotropy, and intra-4f optical transitions. Complementary low-temperature EPR and ultrahigh-field, fast magic-angle spinning paramagnetic NMR experiments benchmark the calculations and reveal how subtle structural features tune the electronic and magnetic response properties. By linking magnetic observables with optical transitions through the same local environment, our study establishes a general strategy for predicting and rationalizing the multifunctional behavior of lanthanide-doped materials.

嵌入在晶体宿主中的镧系离子是现代技术的核心，其独特的磁性和光学性质源于局部配位环境形成的自旋轨道耦合。在这里，我们提供了一个统一的计算-实验框架来探测Nd3+在钇铝石榴石（Nd:YAG）中的这些相互作用。采用自旋轨道处理的多构型变分微扰完全主动天基计算准确捕获了晶体场分裂、磁各向异性和4f内光学跃迁。互补的低温EPR和超高场、快速魔角旋转顺磁核磁共振实验对计算进行基准测试，揭示了微妙的结构特征如何调节电子和磁响应特性。通过将磁性观测值与相同局部环境中的光学跃迁联系起来，我们的研究建立了预测和合理化镧系掺杂材料多功能行为的一般策略。

引用次数: 0

Bicyclic (Alkyl)(Amino)Imine-Anchored Diphosphine and Its Radical Cation 双环（烷基）（氨基）亚胺锚定二膦及其自由基阳离子

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-06 DOI: 10.1021/acs.inorgchem.5c05331

Ritu Yadav, Subrata Kundu

We report the synthesis of a new carbene-based imino ligand, [(BICAAC)N^–], derived from the highly amphiphilic bicyclic (alkyl)(amino)carbene (BICAAC) through a classical Staudinger reaction. (BICAAC)NH exhibits a high proton affinity (263.0 kcal/mol), indicating strong basicity. Subsequently, a series of phosphines was synthesized from [(BICAAC)N^–], and their structures were characterized by single-crystal X-ray diffraction and multinuclear NMR spectroscopy. Reduction of (BICAAC)N–P(Br)–Tipp (Tipp = 2,4,6-triisopropylphenyl) with KC₈ afforded a diphosphine compound featuring a P–P single bond, which remained stable in solution even at elevated temperatures. Single-electron oxidation of this diphosphine yielded a persistent radical cation (6^•+), as confirmed by EPR spectroscopy and DFT studies. DFT analysis reveals that the unpaired electron in 6^•+ is delocalized over the two BICAAC–imino frameworks and the P–P bond.

本文报道了由高度亲两性的双环（烷基）（氨基）卡宾（BICAAC）通过经典的Staudinger反应合成了一种新的基于卡宾的亚氨基配体[(BICAAC)N -]。（BICAAC） nhh具有较高的质子亲和力（263.0 kcal/mol），碱性强。随后，以[(BICAAC)N -]为原料合成了一系列膦，并通过单晶x射线衍射和多核磁共振波谱对其结构进行了表征。KC8还原（BICAAC） N-P (Br) -Tipp （Tipp = 2,4,6-三异丙基苯基）得到了具有P-P单键的二膦化合物，即使在高温下也保持稳定。EPR光谱和DFT研究证实，这种二膦的单电子氧化产生了一个持久的自由基阳离子（6•+）。DFT分析表明，6•+中的未配对电子在两个bicaac -亚胺框架和P-P键上都是离域的。

引用次数: 0

CO₂ Electroreduction to CO over Ga@Ag Core-Shell Catalysts via Interfacial Electron Modulation. 通过界面电子调制的Ga@Ag核壳催化剂上CO2电还原成CO。

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-06 DOI: 10.1021/acs.inorgchem.5c05119

Rui Chen, Jiangfeng Mou, Huiqiao Xu, Kaizhao Wang, Kaijun Wang, Yafei Wang, Shuai Wu, Jin Hu, Tianyou Chen, Jingfang Zhu

The development of efficient and cost-effective catalysts for CO₂ electroreduction is of great significance for sustainable carbon utilization. Here, we report a novel Ag-coated Ga core-shell (Ga@Ag) catalyst synthesized via chemical reduction deposition, where the Ga core provides electronic modulation and the Ag shell offers abundant active sites. Structural characterizations confirm the formation of a uniform Ga(core)/Ag(shell) architecture with intimate interfacial contact, which enables strong electron coupling between Ag and Ga. Electrochemical measurements in an organic tetrabutylammonium chloride (Bu₄NCl)/acetonitrile (AN) electrolyte demonstrate that Ga@Ag exhibits a more positive onset potential, a higher CO partial current density, and a remarkable Faradaic efficiency for CO production (92.3%) at -2.4 V (vs SHE), significantly surpassing Ag powder. This work reveals that interfacial electron coupling in Ga@Ag catalysts effectively promotes CO₂ activation and enhances CO selectivity, providing new insights into the rational design of core-shell electrocatalysts for efficient CO₂-to-CO conversion under organic electrolyte conditions.

开发高效、经济的CO2电还原催化剂对实现碳的可持续利用具有重要意义。本文报道了一种通过化学还原沉积合成的新型Ag包覆的Ga核壳催化剂（Ga@Ag），其中Ga核提供电子调制，Ag壳提供丰富的活性位点。结构表征证实形成了均匀的Ga（核）/Ag（壳）结构，具有紧密的界面接触，使Ag和Ga之间具有强的电子耦合。在有机四丁基氯化铵(Bu4NCl)/乙腈（an）电解质中的电化学测量表明，Ga@Ag具有更正的起始电位，更高的CO分电流密度，以及在-2.4 V （vs SHE）下CO生成的显着法拉第效率（92.3%），显著超过银粉。本研究揭示了Ga@Ag催化剂中的界面电子耦合能有效促进CO2的活化，提高CO的选择性，为合理设计核壳电催化剂以实现有机电解质条件下CO2到CO的高效转化提供了新的见解。

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引用次数: 0

Structural Stability and Thermoelectric Properties of CoSbS under High Pressure. CoSbS在高压下的结构稳定性和热电性能。

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-06 DOI: 10.1021/acs.inorgchem.5c05301

Tao Wang, Hongyu Zhu, Hui Li, Jianfeng Wen, Zhifen He, Shiyue Chen, Furao Guo, Shuailing Ma, Taichao Su

The structural stability of CoSbS under extremely high-pressure conditions was investigated by using in situ high-pressure X-ray diffraction. Remarkably, CoSbS demonstrates exceptional structural stability even at ∼60 GPa. Building upon these stable structural characteristics, we employed first-principles calculations and Boltzmann transport theory to analyze the electronic structure and thermoelectric properties of CoSbS under high pressure. The study reveals that pressure significantly modifies the electronic structure of CoSbS, leading to a progressive reduction in the band gap, pronounced energy band convergence near the conduction band minimum, and a substantial decrease in carrier effective mass. Simultaneously, the synergistic interaction between heavy and light bands under high pressure induces concurrent enhancement of electrical conductivity and preservation of the high Seebeck coefficient. This cooperative effect yields an exceptional power factor of 88 μW cm^-1 K^-2. Unfortunately, under high pressure, the reduction in phase space and Grüneisen parameter during three-phonon scattering, combined with increased phonon specific heat and relaxation time, diminishes the anharmonic scattering effect of phonons in CoSbS, leading to an increase in the lattice thermal conductivity. The results demonstrated that high-pressure regulation could optimize the electrical transport properties of materials, offering valuable insights for exploring other thermoelectric materials and elucidating the influence of high pressure on the thermal transport properties.

利用原位高压x射线衍射研究了CoSbS在极高压条件下的结构稳定性。值得注意的是，即使在~ 60 GPa下，CoSbS也表现出优异的结构稳定性。基于这些稳定的结构特征，我们采用第一性原理计算和玻尔兹曼输运理论分析了CoSbS在高压下的电子结构和热电性能。研究表明，压力显著改变了CoSbS的电子结构，导致带隙逐渐减小，能带在导带最小值附近明显收敛，载流子有效质量大幅降低。同时，高压下的重、轻带之间的协同作用导致导电性能的增强和高塞贝克系数的保持。这种协同效应产生了88 μW cm-1 K-2的特殊功率因数。不幸的是，在高压下，三声子散射时相空间和颗粒neisen参数的减小，加上声子比热和弛豫时间的增加，削弱了声子在cosb中的非调和散射效应，导致晶格导热系数的增加。结果表明，高压调节可以优化材料的电输运性质，为探索其他热电材料和阐明高压对热输运性质的影响提供了有价值的见解。

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引用次数: 0

Ba5Zn4(B3O6)2(B12O24): A Borate with Edge-Sharing [BO4] Tetrahedral Connection by Introducing Zn into β-BaB2O4 Ba5Zn4(B3O6)2(B12O24)：在β-BaB2O4中引入Zn的边共享[BO4]四面体连接硼酸盐

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-05 DOI: 10.1021/acs.inorgchem.5c04743

Kaitong Liu, Yuan Rao, Zhaoxue Li, Shihang Zhou, Zhi-Zhong Zhang, Yanhui Zhang

The edge-sharing connection mode of [BO₄] tetrahedra has greatly enriched the structural chemistry of borates, which provides more options and possibilities for designing more materials with unique structures and excellent performance. A zinc borate Ba₅Zn₄(B₃O₆)₂(B₁₂O₂₄) (BaZnBO) was synthesized via a high-temperature solid reaction. Its uniqueness lies in not only introducing Zn into the structure of β-BaB₂O₄ but also containing the unusual edge-sharing [BO₄] tetrahedra. The functional building units are isolated [B₃O₆] and [B₁₂O₂₄] groups. The adjacent [B₃O₆] groups are linked to a layer in the ab plane and further stack along the [001] direction, while the [B₁₂O₂₄] groups are located in the middle of these layers, thus forming the “sandwich” structure. This work also analyzed the impact of introducing Zn into β-BaB₂O₄ on the structure of anions. In addition, BaZnBO also exhibits good thermal stability and excellent optical properties including the short cut-off edge (204 nm) and suitable birefringence (0.058@1064 nm).

[BO4]四面体的共边连接模式极大地丰富了硼酸盐的结构化学，为设计更多具有独特结构和优异性能的材料提供了更多的选择和可能性。采用高温固相反应合成硼酸锌Ba5Zn4(B3O6)2(B12O24) （BaZnBO）。它的独特之处在于不仅将Zn引入到β-BaB2O4的结构中，而且包含了罕见的边共享[BO4]四面体。功能建筑单元是孤立的[B3O6]和[B12O24]组。相邻的[B3O6]基团在ab平面上连接到一个层，并沿着[001]方向进一步堆叠，而[B12O24]基团位于这些层的中间，从而形成“三明治”结构。本工作还分析了在β-BaB2O4中引入Zn对阴离子结构的影响。此外，BaZnBO还具有良好的热稳定性和优异的光学性能，包括短截止边（204 nm）和合适的双折射（0.058@1064 nm）。

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引用次数: 0

Constructing Denser Hydrogen-Bonding Networks in Polyoxometalate-Based Coordination Polymers for Enhancing Proton Conduction 在多金属酸氧基配位聚合物中构建更密集的氢键网络以增强质子传导

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-05 DOI: 10.1021/acs.inorgchem.5c05341

Xin Zheng, Xue-Song Wu, Hong-Yan Li, Xingqi Han, Yu Tian, Xinlong Wang, Zonghang Li, Zhong-Min Su

It is urgent and significant to design and fabricate long-range ordered crystalline proton-conductive materials and study their proton conduction mechanisms. Two new polyoxometalate-based coordination polymers, named CUST-963 and CUST-964, have been constructed by combining Keggin-type H₄SiW₁₂O₄₀ (SiW₁₂), nitrogen-rich ligand 2,5-di(1H-imidazole-1-yl)terephthalic acid (H₂DTA), and transition metal ions under hydrothermal conditions. X-ray diffraction analysis revealed that there are more uncoordinated nitrogen sites within CUST-963, which can collaboratively form a denser and continuous hydrogen-bonding network with surface oxygen atoms of SiW₁₂ and water molecules and act as proton hopping sites. The alternating current impedance tests suggested CUST-963 achieves a lower activation energy (0.14 eV) and a higher proton conductivity (1.88 × 10^–2 S cm^–1) than that of CUST-964 under 95 °C and 98% relative humidity. This work provided an effective strategy for designing high-performance proton-conductive materials.

设计和制备远程有序晶体质子导电材料并研究其质子传导机理具有迫切而重要的意义。在水热条件下，将keggin型H4SiW12O40 （SiW12）与富氮配体2,5-二（1h -咪唑-1-酰基）对苯二甲酸（H2DTA）和过渡金属离子结合，构建了两种新型多金属氧酸盐基配位聚合物，命名为ust -963和ust -964。x射线衍射分析表明，CUST-963中存在更多的非配位氮位点，这些位点可以与SiW12表面氧原子和水分子协同形成更密集、连续的氢键网络，并充当质子跳跃位点。交流阻抗测试表明，在95℃、98%相对湿度条件下，CUST-963比CUST-964具有更低的活化能（0.14 eV）和更高的质子电导率（1.88 × 10-2 S cm-1）。这项工作为设计高性能质子导电材料提供了一种有效的策略。

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引用次数: 0

Nonlinear Optical Responses in One-Dimensional Zinc Thiocyanates Functionalized with Natural Amino Acids 天然氨基酸功能化一维硫氰酸锌的非线性光学响应

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-05 DOI: 10.1021/acs.inorgchem.6c00202

Xuemei Wen, Qinglan Zhong, Guohong Zou, Jing Li, Zhien Lin

Transparent crystals of Zn(SCN)₂(l-C₆H₉N₃O₂) (1) and Zn(SCN)(l-C₅H₈NO₂)(H₂O) (2) were obtained using natural amino acids as linkers. The two compounds have one-dimensional structures that combine molecular and helical chiralities. They exhibit significant nonlinear optical responses that are phase matchable under 1064 nm laser irradiation. Notably, the second-harmonic generation efficiency of compound 2 (3.8 × KH₂PO₄) surpasses those of previously reported metal thiocyanates functionalized with natural amino acids.

以天然氨基酸为连接剂，制备了Zn(SCN)2(l-C6H9N3O2)(1)和Zn(SCN)(l-C5H8NO2)(H2O)(2)透明晶体。这两种化合物的一维结构结合了分子手性和螺旋手性。它们在1064nm激光照射下表现出明显的相位匹配的非线性光学响应。值得注意的是，化合物2 （3.8 × KH2PO4）的二次谐波生成效率超过了先前报道的用天然氨基酸功能化的金属硫氰酸酯。

引用次数: 0

Supramolecular Ion-Channel Engineering of Spin–Charge Coexistence in a [Ni(dmit)2] Conductor Hosting Mixed-Valence Mn Cations 含混价Mn阳离子[Ni(dmit)2]导体中自旋-电荷共存的超分子离子通道工程

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-05 DOI: 10.1021/acs.inorgchem.6c00118

Daisuke Ishikawa, Jun Manabe, Masato Haneda, Kiyonori Takahashi, Takayoshi Nakamura, Sadafumi Nishihara

The interplay between electrical conduction and magnetism offers a powerful means to elucidate emergent mechanisms and control properties; however, realizing this in Ni(dmit)₂ crystals has been challenging due to undesirable reactions among their components. Mn_1.83([18]crown-6)₃[Ni(dmit)₂]₁₁(H₂O)_7.33(CH₃CN)₂ (1) is prepared in the present study, integrating one-dimensional [18]crown-6 ion channels hosting mixed-valence Mn²⁺/Mn³⁺ with conducting [Ni(dmit)₂] layers. Subsequently, a structure-driven mechanism of conductivity is clarified. In the crystal, [Ni(dmit)₂] forms one-dimensional dimer–dimer–trimer–dimer–dimer stacks; weak interchain contacts generate two-dimensional sheets alternating with supramolecular channel layers. Mn ions occupy two partially populated sites and adopt seven-coordinate environments with two axial aqua ligands and five equatorial crown-ether oxygen. Magnetometry indicates Mn moments are effectively decoupled from the conducting [Ni(dmit)₂] sublattice: the Mn sublattice follows Curie–Weiss behavior with an exceptionally small Weiss temperature, while the [Ni(dmit)₂] stacks form S = 1/2 one-dimensional Heisenberg antiferromagnetic chains. Compound 1 exhibits high conductivity at 300 K and one-dimensional variable-range hopping, attributable to thermal fluctuations of the supramolecular channels that modulate intracolumn transfer integrals and promote carrier localization. To our knowledge, 1 is the first system combining transition-metal-ion [18]crown-6 channels with conducting [Ni(dmit)₂] layers, establishing a supramolecular route to tune spin–charge coexistence via host design.

导电性和磁性之间的相互作用为阐明紧急机制和控制特性提供了强有力的手段；然而，在Ni(dmit)2晶体中实现这一点一直具有挑战性，因为它们的成分之间存在不良反应。本研究制备了Mn1.83([18]crown-6)3[Ni(dmit)2]11(H2O)7.33(CH3CN)2(1)，将携带混合价Mn2+/Mn3+的一维[18]crown-6离子通道与导电的[Ni(dmit)2]层整合在一起。随后，阐明了结构驱动的电导率机制。在晶体中，[Ni(dmit)2]形成一维二聚体-二聚体-三聚体-二聚体堆叠；弱链间接触产生与超分子通道层交替的二维薄片。Mn离子占据两个部分填充的位置，采用两个轴向水配体和五个赤道冠醚氧的七坐标环境。磁强计表明Mn矩与导电的[Ni(dmit)2]亚晶格有效解耦：Mn亚晶格在非常小的魏斯温度下遵循居里-魏斯行为，而[Ni(dmit)2]堆形成S = 1/2一维海森堡反铁磁链。化合物1在300 K时表现出高电导率和一维变范围跳变，这是由于调节柱内传递积分和促进载流子局域化的超分子通道的热波动。据我们所知，1是第一个将过渡金属离子[18]crown-6通道与导电[Ni(dmit)2]层结合在一起的系统，通过宿主设计建立了一种超分子途径来调节自旋-电荷共存。

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引用次数: 0

Li6Lu(BO3)3: A Rare-Earth Borate Crystal Exhibiting Large Birefringence and Broad UV Transparency Li6Lu(BO3)3：具有大双折射和宽紫外透明度的稀土硼酸盐晶体

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry

Pub Date : 2026-02-04 DOI: 10.1021/acs.inorgchem.5c05985

Mingyue Gu, Xianchao Zhu, Zhanggui Hu, Yicheng Wu, Yongmin Guo

Birefringent crystals have become increasingly appealing for versatile polarization devices owing to their ability to modulate the polarized light. However, the efficient synthesis of material with sufficient birefringent value and wide transparency range is still a significant challenge. Herein, a new rare-earth borate birefringent crystal, Li₆Lu(BO₃)₃ (LLBO), was successfully synthesized and comprehensively characterized. LLBO crystallizes in the monoclinic system with space group P2₁/c, featuring a robust three-dimensional framework constructed from distorted [LuO₆] octahedra and planar [BO₃] triangles. LLBO exhibits excellent thermal stability up to 1200 °C. Notably, LLBO displays a remarkably short ultraviolet (UV) cutoff edge at 204 nm supplemented by a wide optical band gap of 5.48 eV, demonstrating its excellent transparency in the near-UV regions. The experimentally measured birefringence (Δn = 0.057) displays a good agreement with the theoretical value (Δn = 0.056@1064 nm), confirming that LLBO exhibits pronounced optical anisotropy. The optical characteristics of LLBO derived from theoretical calculations are mainly reliant on the essential structural groups [LuO₆] polyhedra and [BO₃] triangles. Above results reveal the potential application of LLBO for light polarization modulation and provide novel insights for fabricating short-wave ultraviolet birefringent materials.

双折射晶体由于具有调制偏振光的能力，在多用途偏振器件中变得越来越有吸引力。然而，高效合成具有足够双折射值和宽透明范围的材料仍然是一个重大挑战。本文成功合成了一种新型稀土硼酸盐双折射晶体Li6Lu(BO3)3 (LLBO)，并对其进行了综合表征。LLBO在具有P21/c空间群的单斜体系中结晶，具有由扭曲的[lo6]八面体和平面[BO3]三角形构成的坚固的三维框架。LLBO具有优异的热稳定性，最高可达1200°C。值得注意的是，LLBO在204 nm处具有非常短的紫外截止边，并具有5.48 eV的宽光学带隙，表明其在近紫外区域具有优异的透明度。实验测量的双折射率（Δn = 0.057）与理论值（Δn = 0.056@1064 nm）吻合良好，证实了LLBO具有明显的光学各向异性。由理论计算得出的LLBO的光学特性主要依赖于其基本结构群[lo6]多面体和[BO3]三角形。上述结果揭示了LLBO在光偏振调制中的潜在应用，并为短波紫外双折射材料的制备提供了新的见解。

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引用次数: 0