Crystal structure of copper(I) tetraiodogallate(III), CuGaI<sub>4</sub>

Burnus, R.; Zajonc, A.; Meyer, Gerd

doi:10.1524/zkri.1995.210.1.62

Cited by 6 publications

(4 citation statements)

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“…Representatively, we investigated the structural evolution from ideal diamond-like CuCl to defective diamond-like A n BX 4 , as shown in Figure (where A = Cu, Ag; B = Zn, Cd, Hg, Ga; X = Cl, I; n = 1, 2) series, i.e. , CuGaCl 4 , CuGaI 4 , Cu 2 HgI 4 , Ag 2 HgI 4 , Ag 2 CdI 4 , and Ag 2 ZnI 4 , − demonstrating the feasibility of introducing cationic vacancies into defect diamond-like structures by aliovalent substitution and great opportunities to achieve balanced NLO performance. For unified performance comparison and underlying mechanism analysis, the first-principles calculations were carried out to systematically evaluate their linear and NLO properties.…”

Section: Resultsmentioning

confidence: 99%

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Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

et al. 2022

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As an important family of potential mid-IR nonlinear optical (NLO) crystals, halides exhibit superiority in large optical band gaps and wide IR transparency. However, their second-harmonic generation (SHG) effects are generally small, limiting their frequency conversion efficiency in NLO processes. Diamond-like structures, due to the intrinsic polarization-parallel alignment of tetrahedral frameworks, enable sufficiently large SHG effects while maintaining balanced NLO performance in the mid-IR spectral region. Accordingly, in this study, we focused on the NLO performance mining and assembly of tetrahedral polar motifs in halides with unique diamond-like structures. We screened almost all diamond-like structures in inorganic halide systems and investigated in detail how their balanced NLO performances evolve with ideal and defective diamond-like structures. We predicted that the three existing diamond-like iodides, CuGaI 4 , Ag 2 CdI 4 , and Ag 2 ZnI 4 , can satisfy the balanced requirement of strong SHG effects (>3.9 pm/V) and large optical band gaps (>3 eV) by analyzing the microstructural NLO origin. Preliminary experiments also verified our predictions with Ag 2 CdI 4 (1.4 × AgGaS 2 and 3.3 eV) and Ag 2 HgI 4 (2.2 × AgGaS 2 and 2.4 eV). More importantly, a map with the diamond-like halide family tree was illuminated, unlocking dozens of diamond-like structures with balanced NLO properties, from ternary AgCdI

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Section: Resultsmentioning

confidence: 99%

“…CuGaI 4 is a diamond-like iodide consisting of [CuI 4 ] and [CaI 4 ] tetrahedra by connecting with each other in a polar manner (Figure c) …”

Section: Resultsmentioning

confidence: 99%

Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

et al. 2022

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“…There remain a few as yet unaccounted for reflections in the evacuated diffractogram. Possible assignments include β-CuAlCl 4 or a proposed γ-CuAlCl 4 polymorph based on the orthorhombic CuGaI 4 structure-type . Whatever the actual structure of these unidentified phase(s), they appear to be metastable with respect to α-CuAlCl 4 because all samples that have been ground and reloaded into capillaries after sorption and desorption exhibit exclusively α-CuAlCl 4 .…”

Section: Resultsmentioning

confidence: 99%

Sorptive Reconstruction of the CuAlCl₄ Framework upon Reversible Ethylene Binding

et al. 2003

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Three ethylene adducts to CuAlCl(4) have been characterized by single crystal and/or powder X-ray diffraction, (13)C, (27)Al and (63)Cu MAS NMR and diffuse reflectance UV-vis spectroscopy. (C(2)H(4))(2)CuAlCl(4), a = 7.1274(5) b = 12.509(1) c = 11.997(3) beta = 91.19 degrees, Pc, Z = 4; alpha-(C(2)H(4))CuAlCl(4), a =7.041(3) b = 10.754(8) c =11.742(9) beta = 102.48(6), P2(1), Z = 4 and beta-(C(2)H(4))CuAlCl(4), a = 7.306(2), b = 16.133(3), c = 7.094(1), Pna2(1), Z = 4. Up to 2 equiv of ethylene ( approximately 200 cm(3)/g relative to stp) are sorbed at room temperatures and pressures as low as 300 Torr. The ethylene ligands are bound to copper (I) primarily through a sigma-interaction, because the AlCl(4)(-) groups also bound to copper prevent any significant pi-back-bonding. The olefin binding is reversible and has been characterized by gravimetric and volumetric adsorption analysis and by time and pressure resolved synchrotron powder X-ray diffraction. Comparison of the parent crystal structure to those of the adduct phases provide an atomistic picture of the sorptive reconstruction reactions. These are proposed to proceed by a classic substitution mechanism that is directed by the van der Waals channels of the parent crystalline lattice.

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“…Charge matching principles, analogous to those relating SiO 2 and AlPO 4 , should in principle be paralleled by a relationship between ZnCl 2 and CuMX 4 (M = Al, Ga; X = Cl, Br, I) . A direct analogue of the α-ZnCl 2 32 structure type is found in the structure of CuGaI 4 . Here, the CuI 4/2 tetrahedra (Cu−I = 2.62 Å) and the GaI 4/2 tetrahedra (Ga−I = 2.56 Å) are virtually of identical size and thus the +1 and +3 cations directly substitute for two Zn II cations.…”

Section: Construction Of Complex Halide/chalcogenide Analoguesmentioning

confidence: 90%

Metal Halide Analogues of Chalcogenides: A Building Block Approach to the Rational Synthesis of Solid-State Materials

et al. 1998

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Principles of solid-state structure and bonding that relate metal-halide and metalchalcogenide materials are described through a comparison of binary AX n salts. Structural variation is rationalized by a comparison of the size and charge of the respective ions, the d-electron count of the cations, and the type of A-X, A-A, and X-X bonding interactions. These general bonding considerations are exploited for the construction of new metal-halide structure types that are patterned after known chalcogenide structures such as metal-halide analogues of silicates, aluminosilicates, phosphates, and phosphonates. ContentsIntroduction 1 Construction Principles Derived from Simple AX n Salts

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Crystal structure of copper(I) tetraiodogallate(III), CuGaI₄

Cited by 6 publications

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Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

Sorptive Reconstruction of the CuAlCl₄ Framework upon Reversible Ethylene Binding

Metal Halide Analogues of Chalcogenides: A Building Block Approach to the Rational Synthesis of Solid-State Materials

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Crystal structure of copper(I) tetraiodogallate(III), CuGaI4

Cited by 6 publications

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Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

Sorptive Reconstruction of the CuAlCl4 Framework upon Reversible Ethylene Binding

Metal Halide Analogues of Chalcogenides: A Building Block Approach to the Rational Synthesis of Solid-State Materials

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Crystal structure of copper(I) tetraiodogallate(III), CuGaI₄

Sorptive Reconstruction of the CuAlCl₄ Framework upon Reversible Ethylene Binding