RSC Advances
·
2017
·Vol. 7
·期 82
·52024-52029
·
IF 3.108
Xiao-Fen Sun,Zhongxia Wang,Wei-Qiang Liao,Peng-Fei Li,Jixing Gao,Yi-Yang Huang,Hai-Peng Chen,Heng-Yun Ye,Yi Zhang
In this paper, three new hybrid phase transition compounds, [Hmpy]CdBr3 (1, Hmpy = N-methylpyrrolidinuium cation), [Hmpy]2CdBr4 (2) and [Hmpy]3CdBr3·CdBr4 (3), were synthetized by means of regulating the ratio of reactants. Systematic characterizations consisting of variable temperature X-ray single crystal diffraction, differential scanning calorimetry (DSC) and dielectric measurements reveal that 1 with infinite one-dimensional (1D) [CdBr3]n− chains undergoes a phase transition around 278 K; 2 with isolated [CdBr4]2− tetrahedrons exhibits a high-temperature phase transition close to 367 K, accompanied by prominent switchable dielectric behavior. Interestingly, 1D [CdBr3]n− chains and isolated [CdBr4]2− tetrahedrons both exist in 3, associated with a phase transition at 320 K. The phase transitions in the three compounds are originated from the order-disorder transitions of the Hmpy cation. It is expected that our finding would promote the development of hybrid dielectric transition materials with adjustable properties.
研究领域:
材料化学
·
凝聚态物理
·
晶体工程
·
功能材料
·
介电材料
✓ 已验证
DOI
高影响因子
POLYHEDRON
·
2016
·
IF 2.108
Tongguang Sun,Fei Liang,Xinyuan Zhang,Heng Tu,Zheshuai Lin,Guochun Zhang,Yicheng Wu
Single crystals of three new organic–inorganic hybrid compounds, tri[1-(diaminomethylene)uronium] hexachlorobismuthate ((C 2 H 7 N 4 S) 3 BiCl 6 ·H 2 O, HATU-BCH), bis[1-(diaminomethylene)uronium] pentabromobismuthate, ((C 2 H 7 N 4 S) 2 BiBr 5 , HATU-BB), and bis [3,5-diamino-1,2,4-thiadiazol-2-ium] pentaiodobismuthate ((C 2 H 5 N 4 S) 2 BiI 5 , OHATU-BI), have been successfully grown by slow evaporation method. Their structures were determined by single - crystal X-ray diffraction, in which all anion sublattice structures consist of hexahalobismuthates octahedra with different connection modes involving isolated, shared-corner, and shared-edge. The spectra characters were studied by Infrared and Raman spectra, which interpreted by calculation of the density functional theory (DFT) method and diffuse reflectance spectra. Thermal properties were characterized by thermal gravimetric analysis and differential scanning calorimetry.
研究领域:
材料化学
·
晶体工程
·
配位化学
·
光谱学
·
热分析
·
计算化学
✓ 已验证
DOI
高影响因子
DALTON TRANSACTIONS
·
2023
·Vol. 52
·期 29
·10109-10114
·
IF 4
Juhe Liu,Yuwei Chen,Mengran Sun,Wenhao Liu,Xianghe Meng,Jiyong Yao
A new complex rare earth borate K7PbLu2B15O30 was prepared by the spontaneous crystallization method. K7PbLu2B15O30 is crystallized in the chiral trigonal space group R32 with cell parameters a = b = 13.0893(3) Å, c = 15.2379(6) Å, α = β = 90°, γ = 120°, and Z = 3. The basic structure of the crystal can be seen as composed of B5O10 groups and LuO6 polyhedra sharing oxygen atoms, while K+ and Pb2+ fill the space to balance the charge. The UV transmission cut-off edge of K7PbLu2B15O30 was less than 300 nm, and the powder SHG response was roughly 1.1 times that of KDP. Furthermore, a first-principles analysis was performed to see more about the relationship between the crystal structure and optical characteristics.
研究领域:
无机化学
·
材料科学
·
晶体工程
·
光学材料
·
固体化学
✓ 已验证
DOI
高影响因子
DALTON TRANSACTIONS
·
2016
·Vol. 46
·期 1
·193-199
·
IF 4.177
Dongdong Xu,Fangfang Zhang,Yanzhou Sun,Zhihua Yang,Binghua Lei,Lili Liu,Shilie Pan
A new rare-earth borate LiRb2LaB2O6 (LB-1) has been synthesized using a high-temperature solution method. Interestingly, it shares its topological structure with the famous porous material MOF-5, which is formed from Zn4O(BDC)3 (BDC = 1,4-benzenedicarboxylate). The nodes [OZn4] and organic linkers [BDC] of MOF-5 are carefully substituted with La3+ rare-earth cations and the inorganic linkers [BO3] and [LiO4], respectively, in order to construct a pure inorganic open framework. LB-1 exhibits good thermal and water stability. Moreover, it possesses a short cut-off edge (<190 nm) and moderate birefringence (exp. 0.040@589.5 nm, cal. 0.038@589.5 nm). Further insights into the cut-off edge were given by first-principles calculations. The factors that influence the birefringence of LB-1 were discussed in view of the spatial arrangement of the [BO3] anionic groups.
研究领域:
无机化学
·
材料科学
·
晶体工程
·
光学材料
·
固体化学
✓ 已验证
DOI
高影响因子
Science China-Materials
·
2021
·Vol. 64
·期 8
·2008-2016
·
IF 8.273
Wen Xin,Lin Chensheng,Luo Min,Fan Huixin,Chen Kaichuang,Ye Ning
[PO 4 ] 3− possesses small microscopic second-order susceptibility and polarizability anisotropy, which inherently result in weak second-harmonic generation (SHG) and small birefringence. Herein, a new noncentrosymmetric phosphate, [C(NH 2 ) 3 ] 3 PO 4 ·2H 2 O, was successfully designed and synthesized by a solution evaporation method. [C(NH 2 ) 3 ] 3 PO 4 ·2H 2 O without metal ions is composed of planar conjugated guanidine cations and PO 4 tetrahedrons, which are connected by hydrogen bonds, forming a three-dimensional network. Physical property measurements indicate that the title compound displays an SHG response of 1.5 × KH 2 PO 4 (KDP) and a larger birefringence (0.055@546.1 nm) compared with most reported ultraviolet nonlinear optical phosphates. Furthermore, first-principles calculations reveal that the π-conjugated planar [C(NH 2 ) 3 ] + cations and [PO 4 ] 3− groups are responsible for its excellent linear and NLO properties.
研究领域:
材料科学
·
光学工程
·
无机化学
·
晶体工程
·
非线性光学
✓ 已验证
DOI
高影响因子
NEW JOURNAL OF CHEMISTRY
·
2017
·Vol. 41
·期 22
·13319-13326
·
IF 3.269
Xiuling Xu,Fan Hu,Qi Shuai
Two novel Ba(II) complexes [Ba(TCPA)2(H2O)4] 1 and [Ba(H2O)8]·2(o-FcCOC6H4COO)·6H2O 2 [HTCPA = 2,4,6-trichlorophenoxyacetic acid and o-HOOCC6H4-COFc = o-ferrocenylcarbonyl benzoic acid] have been synthesized by a facile microwave method. The solid-state structures were well established by means of X-ray crystallography as well as routine analysis of the infrared spectrum (FTIR), elemental analysis, field emission scanning electron microscopy (FESEM) and thermogravimetric analysis (TG). Different polyhedra of tricapped triangular prisms for 1 and dodecahedra for 2 were present. It is worth noting that the central Ba(II) ion in 1 is nine-coordinated by two carboxylate oxygen atoms from TCPA ligands and seven oxygen atoms from coordinated water molecules. By contrast, the eight-coordinated Ba(II) in 2 forms barium-water clusters assembled by O–H⋯O hydrogen-bonds contributed by coordinated water molecules. The uncoordinated o-OOCC6H4-COFc ligands in 2 play a key role in the process of charge balance. FESEM images exhibited different surface appearances between the ligand and barium complexes, that is: flower-like HTCPA, branch-like o-HOOCC6H4-COFc, block-like complex 1 and corner-truncated cubes for complex 2. The allelopathic activity of the complexes and their corresponding ligands was evaluated against two herbaceous plants of barnyard grass and turnip (Raphanus sativus). All the tested compounds showed certain activity with good RI values. An antifungal bioassay was also carried out in vitro on three strains of Botrytis cinerea Pers., Glomerella cingulata Schr and Cytospora sp. Complex 1 and HTCPA can work against all three tested fungi, whereas o-HOOCC6H4-COFc and 2 only worked for Botrytis cinerea Pers. The complex presented in this paper has potential applications in weed control, and this work provides an experimental basis for future studies on Ba-based pesticides.
研究领域:
无机化学
·
金属配合物化学
·
农业化学
·
晶体工程
·
植物生理学
·
农药学
·
生物活性评估
✓ 已验证
DOI
高影响因子
JOURNAL OF ALLOYS AND COMPOUNDS
·
2018
·
IF 3.779
Chen Zhou,Hui Zhang,Jianian Cheng,Hongyi Li,Sadeh Beysen
Two new isostructural lead borates , Pb 8 Mg(BO 3 ) 6 and Pb 8 Ca(BO 3 ) 6 , have been synthesized via high temperature solution method. The single crystal structures of title compounds contain ∞ [Pb 8 B 6 O 18 ] 2- double layers composed of planar BO 3 triangles, Pb(2)O 9 and distorted Pb(1)O 5 polyhedra, these layers condense in c -axis, and the MgO 6 (or CaO 6 ) polyhedra fill into the layers, forming a three-dimensional framework. The stereochemical activity of lone pair (SCALP) electrons were found in the Pb(1)O 5 polyhedra, which combine with the BO 3 units, generating strong optical anisotropy . The calculated birefringences of Pb 8 Mg(BO 3 ) 6 and Pb 8 Ca(BO 3 ) 6 using first-principles method are 0.15@1064 nm and 0.12@1064 nm, respectively, which are comparable to the commercial α -BaB 2 O 4 (α-BBO) crystal and imply that they probably can be used as birefringent materials. The electronic structures, density of states of title compounds were calculated by density functional theory (DFT). Meanwhile, the TG-DSC curves, infrared spectral and UV–Vis–NIR diffuse reflectance spectral were measured.
研究领域:
无机化学
·
材料科学
·
晶体工程
·
非线性光学材料
·
固体化学
✓ 已验证
DOI
高影响因子
Journal of Inorganic and Organometallic Polymers and Materials
·
2013
·Vol. 23
·期 6
·1492-1500
·
IF 1.174
Zhang Nan,Fan Yu-Hua,Bi Cai-Feng,Zhang Xia,Zhang Peng-Fei,Zhang Zhong-Yu,Li Xin
Three novel transition metal coordination polymers, [Ni(C 18 H 16 N 3 O 2 ) 2 ·2CH 3 OH]
n
( 1 ), [Zn(C 18 H 16 N 3 O 2 ) 2 ·4CH 3 OH]
n
( 2 ) and [Cd(C 18 H 16 N 3 O 2 ) 2 ·2CH 3 OH]
n
( 3 ) (C 18 H 16 N 3 O 2 =2-acetylpyridine- d -tryptophan) were synthesized and characterized by elemental analysis, IR, UV, 1 H NMR and X-ray diffraction single crystal analysis. The analyses of the structures indicate that all three materials crystallize in the tetragonal crystal system, space group P 4 1 2 1 2. They have similar structures; i.e., the Schiff base coordinates in its deprotonated form and behaves as a hexadentate (4N+2O) coordinated ligand to form a distorted octahedron geometry. On the other hand, as a result of the alternate arrangement of chains through N–H···O intermolecular hydrogen bonds interactions, 2-D layers are formed for the three complexes. Furthermore, the luminescent properties and thermal stabilities of the three complexes were investigated.
研究领域:
无机化学
·
配位化学
·
材料化学
·
晶体工程
·
光物理化学
✓ 已验证
DOI
高影响因子
Advanced Optical Materials
·
2023
·Vol. 11
·期 22
·2300888
·
IF 9
Bihao Zhuang,Zicong Jin,Jiahuan Deng,Hui Xiong,Wenzhe Li,Jiandong Fan
Organic-inorganic hybrid metal halide perovskite has played an important role in optoelectronics and photonics due to their extremely high photoluminescence quantum yield (PLQY). However, considering the strong nonmetallic property of antimony (Sb), the excitons in antimony-based single crystals are usually dissipated in the form of non-radiative recombination under organic-inductive effect, which leads to the low PLQY. Herein, two kinds of perovskite-like single crystals, i.e., (8-HQ) 2 SbCl 3 and (8-HQH)SbCl 4 , are innovatively grown. The density functional theory (DFT) calculations reveal that the unique luminescence characteristics are associated with the inductive effect of organic coordination and exciton effect in the metal octahedral skeleton. When Cl − replaces the organic ligand in (8-HQ) 2 SbCl 3 , the inductive effect is reduced while the self-trapped exciton effect in the metal octahedron is enhanced. Besides, the theoretical research on electron transmission in a modeling device reveals that the hydrogen bond of organic A-site in the single crystal promotes the transition of electrons. Based on the luminescent properties of (8-HQH)SbCl 4 , the white LED devices are obtained by coating (8-HQH)SbCl 4 and red phosphor on 450 nm LED chips.
研究领域:
材料科学
·
光电子学
·
凝聚态物理
·
无机化学
·
半导体器件
·
光学材料
·
晶体工程
✓ 已验证
DOI
高影响因子
DALTON TRANSACTIONS
·
2022
·Vol. 51
·期 41
·15990-15995
·
IF 4.569
Jianlong Huang,Chengfa Wu,Jianbang Chen,Zhiyong Guo,Wenjuan Ma,Feng Yu,Bin Dai
A new rare-earth borate Na3YB8O15 was fabricated by the flux method. The compound crystallizes in the P group, and shows a three-dimensional network built by [B8O17] fundamental building blocks (FBBs) with [NaO6], [NaO7], and [YO7] polyhedra. The [B8O17] FBBs are composed of five planar BO3 and three BO4 tetrahedra and connected via corner-sharing to construct a unique one-dimensional (1D) [B8O15]∞ infinity chain that is observed for the first time in the Na2O–Y2O3–B2O3 system compound, enriching the structural diversity of rare-earth borate. The title compound exhibits a short ultraviolet (UV) cutoff edge of ∼195 nm and a wide experimental band gap of 5.50 eV. DFT calculations indicate that Na3YB8O15 is a direct band gap compound with a calculated GGA band gap of 5.14 eV, and the band gap is mainly determined by B 2p and O 2p orbitals. The results update the phase diagram of Na2O–Y2O3–B2O3 and enrich the diversity of rare-earth metal borates.
研究领域:
无机化学
·
材料科学
·
固体化学
·
光电功能材料
·
晶体工程
✓ 已验证
DOI
高影响因子
CHEMISTRY OF MATERIALS
·
2020
·
IF 9.567
Lu Qi,Zhaohui Chen,Xuerui Shi,Xiaodong Zhang,Qun Jing,Na Li,Zhongqi Jiang,Bingbing Zhang,Ming-Hsien Lee
Exploring novel photoelectric functional materials via chemical substitution-oriented design is an effective strategy, which can be expanded to the discovery of high-performance UV nonlinear optical (NLO) materials. Two new NLO pyrophosphates, Rb3BaBi(P2O7)2 (I) and Cs3BaBi(P2O7)2 (II), are rationally developed by a cation substitution technique based on A3PbBi(P2O7)2 (A = Rb and Cs), of which I inherits the large second-harmonic generation (SHG) response (exptl 2.5 × KDP; calcd 2.9 × KDP) and moderate birefringence (0.025@1064 nm) accompanied by a broadened UV transparent region. Compounds I and II are isomeric and exhibit different Ba–P–O frameworks. Especially, I possesses a large SHG effect benefiting from the favorable pentagonal-net topological structure. Detailed theory calculations elucidate the origin of the linear and nonlinear optical properties of the compounds. The insights obtained from the atomic-level module adjustment involving lone-pair-active optical anisotropy are useful for designing more efficient UV NLO materials.
研究领域:
材料科学
·
非线性光学
·
无机化学
·
晶体工程
·
计算材料科学
✓ 已验证
DOI
高影响因子
INORGANIC CHEMISTRY
·
2018
·
IF 4.7
Meiying Qie,Jian Lin,Fang Kong,Mark A. Silver,Zenghui Yue,Xiaomei Wang,Linjuan Zhang,Hongliang Bao,Thomas E. Albrecht-Schmitt,Jian-Qiang Wang
The exploration of phase formation in the f-element-bearing iodate selenate system has resulted in 14 novel rare-earth-containing iodate selenates, Ln(IO3)(SeO4) (Ln = La, Ce, Pr, Nd; LnISeO-1), Ln(IO3)(SeO4)(H2O) (Ln = Sm, Eu; LnISeO-2), and Ln(IO3)(SeO4)(H2O)2·H2O (Ln = Gd, Dy, Ho, Er, Tm, Yb, Lu, Y; LnISeO-3), as well as two new thorium iodate selenates, Th(OH)(IO3)(SeO4)(H2O) (ThISeO-1) and Th(IO3)2(SeO4) (ThISeO-2). LnISeO-3 and ThISeO-2 crystallize in the chiral space group P212121, while LnISeO-1, LnISeO-2, and ThISeO-1 crystallize in the centrosymmetric space group P21/c. The numbers of both coordinating and hydrating water molecules crystallized in LnISeO-1, LnISeO-2, and LnISeO-3 increase along these three series, in line with the increasingly negative values of hydration enthalpies of heavier trivalent lanthanide ions. Such a systematic change in compositions, especially the first coordination sphere of Ln, further induces structural rearrangements, including coordination number and dimensional reductions. More specifically, the structures of LnISeO-1, LnISeO-2, and LnISeO-3 have undergone transitions from 2D Ln–oxo layers with 10-coordinate Ln centers to 1D Ln–oxo chains with 9-coordinate Ln centers and then to 0D Ln–oxo monomers with 8-coordinate Ln centers, respectively. The formation and characterization of this large family of Ln/Th iodate selenates suggest that such a mixed-anion system not only exhibits richer structural chemistry but also can be capable of generating intriguing properties, such as the second-harmonic generation (SHG) effect.
研究领域:
无机化学
·
材料科学
·
固态化学
·
晶体工程
·
非线性光学
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）