Redetermination of the crystal structure of the Ag3Sn intermetallic compound
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Abstract Ambiguity exists in the literature on the crystal structure of Ag 3 Sn: no agreement on neither the type of orthorhombic distortion nor the presence of ordering exists. Therefore, the exact crystal structure of Ag 3 Sn has been reinvestigated using high resolution X-ray powder dffraction. By applying Rietveld refinements, it could be shown that Ag 3 Sn is orthorhombic, with an ordered crystal structure of β-Cu 3 Ti-type (space group Pmmn ). The lattice parameters of a Sn-rich and an Ag-rich sample are a= 4.78233(1) Å, b= 5.99752(1) Å, c= 5.16393(1) Å and a= 4.78291(2) Å, b= 5.98854(2) Å, c= 5.15686(2) Å, respectively. The lattice parameters indicate κ-type orthorhombic distortion.Keywords:
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Abstract Ambiguity exists in the literature on the crystal structure of Ag 3 Sn: no agreement on neither the type of orthorhombic distortion nor the presence of ordering exists. Therefore, the exact crystal structure of Ag 3 Sn has been reinvestigated using high resolution X-ray powder dffraction. By applying Rietveld refinements, it could be shown that Ag 3 Sn is orthorhombic, with an ordered crystal structure of β-Cu 3 Ti-type (space group Pmmn ). The lattice parameters of a Sn-rich and an Ag-rich sample are a= 4.78233(1) Å, b= 5.99752(1) Å, c= 5.16393(1) Å and a= 4.78291(2) Å, b= 5.98854(2) Å, c= 5.15686(2) Å, respectively. The lattice parameters indicate κ-type orthorhombic distortion.
Orthorhombic crystal system
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Orthorhombic crystal system
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Crystal and molecular structure of 1‐(p‐nitrophenyl)‐2‐acetylamino‐3‐brom‐propen‐2‐on‐1, C11H9BrN2O4
Abstract M r = 313.11, orthorhombic space group Pbca, a = 8.165(1), b = 9.491(2), c = 32.207(5) Å V = 2496(1) Å 3 , D X = 1.667 Mgm −3 , Z = 8, F(000) = 1248, λ(MoKα) = 0.71069 Å, μ = 32.7 mm −1 . The crystal structure was determined by direct methods and refined by least‐squares procedure to the discrepancy factor R = 0.065. Positions of hydrogen atoms were calculated. The structure determined by x‐ray analysis confirms the chemical results.
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Abstract The crystal and molecular structure of 1-(4-methoxyphenyl)-3-(phenyl)-2-propen-1-one derivative is determined by X-ray diffraction method. The compound, C16H14O2, crystallises in the orthorhombic space group Pbca with a=10.921(2) Å, b=30.583(1) Å, c=7.535(3) Å, V=2516.7(9) Å3, Z=4, D calc=1.242 Mg/m3, μ=0.327 mm−1, F 000=504, λ(MoKα)=0.71069 Å and the structure was refined to R=0.044.
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The ternary compound LaCo2Al8 were prepared and studied by means of X-ray powder diffraction technique.The ternary compound LaCo2Al8 crystallizes in the orthorhombic CaCo2Al8-type structure with space group Pbam(No.55),the lattice parameters a=1.252 711(4) nm,b=1.441 71(5) nm,c=0.404 22(1) nm.The Smith and Snyder figure of merit is 152.0(45).The crystal structural refinement of the compound LaCo2Al8 was successfully performed by using Rietveld method from the X-ray diffraction data.The R-factors of Rietveld refinement are Rp =0.096 and Rwp =0.124,respectively.In the orthorhombic structure,La atoms occupy the 4g sites and Co atoms are located at other two different 4g sites,while Al atoms are at the five 4h,two 4g,2d and 2a sites,respectively.The reasonable bond lengths indicated that the obtained refined structure is correct.
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Two novel compounds [Zn(dien)2]Te2(1) and [Ni(dien)2]Se3(2)(dien=diethylenetriamine) have been synthesized under the mild solvothermal conditions and characterized structurally.The crystal 1 belongs to orthorhombic space group Cmca with the lattice parameters a=9.212(2),b=10.854(3),c=15.723(4),Z=4.The crystal 2 belongs to orthorhombic space group Pna21 with the lattice parameters a=18.047(4),b=9.8236(19),c=9.0079(19),Z=4.The crystal structure of 1 consists of discrete dumbbell Te22- anions and distorted-octahedron [Zn(dien)3]2+ cations.Compound 2 consists of discrete 'V' shape Se32- anions and distorted-octahedron [Ni(dien)3]2+ cations.
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The compound C 36 H 26 N 4 O 4 , a derivative of Pigment Yellow 101, is one of the few organic pigments that show fluorescence in the solid state. Since single crystals could not be grown, the structure was determined from powder data. The X-ray powder pattern could be indexed with an orthorhombic unit cell. The space group remained ambiguous. The crystal structure was solved by lattice energy minimisation in different space groups using the program CRYSCA. Subsequently, the structure was refined by the Rietveld method using restraints. The compound crystallises in a herringbone pattern in Pbcn with a = 30.117(1) Å, b = 9.723(2) Å, c = 9.511(3) Å, Z = 4 with the molecule on an inversion centre. The insolubility and the solid-state fluorescence can be explained from the crystal structure.
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