557-21-1Relevant articles and documents
Hydrothermal and structural chemistry of the zinc(II)- and cadmium(II)-1,2,4-triazolate systems
Ouellette, Wayne,Hudson, Bruce S.,Zubieta, Jon
, p. 4887 - 4904 (2007)
Hydrothermal reactions of 1,2,4-triazole with zinc and cadmium salts have yielded 10 structurally unique materials of the M(II)/trz/Xn- system, with M(II) = Zn and Cd and Xn- = F-, Cl-, Br-, I-, OH-, NO3-, and SO42- (trz = 1,2,4-triazolate). Of the zinc-containing phases, [Zn(trz)2] (1), [Zn2(trz)3(OH)] ·3H2O (3·3H2O), and [Zn2(trz) (SO4)(OH)] (4) are three-dimensional, while [Zn(trz)Br] (2) is two-dimensional. All six cadmium phases, [Cd3(trz)3F 2(H2O)]·2.75H2O (5·2.75H 2O), [Cd2(trz)2Cl2(H2O)] (6), [Cd3(trz)3Br3] (7), [Cd 2(trz)3I] (8), [Cd3(trz)5(NO 3)(H2O)]·H2O (9·H2O), and [Cd8(trz)4(OH)2(SO4) 5(H2O)] (10), are three-dimensional. In all cases, the anionic components Xn- participate in the framework connectivity as bridging ligands. The structural diversity of these materials is reflected in the variety of coordination poiyhedra displayed by the metal sites: tetrahedral; trigonal bipyramidal; octahedral. Structures 3, 5, and 7-9 exhibit two distinct polyhedral building blocks. The materials are also characterized by a range of substructural components, including trinuclear and tetranuclear clusters, adamantoid cages, chains, layers, and complex frameworks.
SMARTER crystallography of the fluorinated inorganic-organic compound Zn3Al2F12·[HAmTAZ]6
Martineau, Charlotte,Cadiau, Amandine,Bouchevreau, Boris,Senker, Juergen,Taulelle, Francis,Adil, Karim
, p. 6232 - 6241 (2012)
We present in this paper the structure resolution of a fluorinated inorganic-organic compound - Zn3Al2F12· [HAmTAZ]6 - by SMARTER crystallography, i.e. by combining powder X-ray diffraction crystallography, NMR crystallography and chemical modelling of crystal (structure optimization and NMR parameter calculations). Such an approach is of particular interest for this class of fluorinated inorganic-organic compound materials since all the atoms have NMR accessible isotopes (1H, 13C, 15N, 19F, 27Al, 67Zn). In Zn3Al2F 12·[HAmTAZ]6, 27Al and high-field 19F and 67Zn NMR give access to the inorganic framework while 1H, 13C and 15N NMR yield insights into the organic linkers. From these NMR experiments, parts of the integrant unit are determined and used as input data for the search of a structural model from the powder diffraction data. The optimization of the atomic positions and the calculations of NMR parameters (27Al and 67Zn quadrupolar parameters and 19F, 1H, 13C and 15N isotropic chemical shifts) are then performed using a density functional theory (DFT) based code. The good agreement between experimental and DFT-calculated NMR parameters validates the proposed optimized structure. The example of Zn 3Al2F12·[HAmTAZ]6 shows that structural models can be obtained in fluorinated hybrids by SMARTER crystallography on a polycrystalline powder with an accuracy similar to those obtained from single-crystal X-ray diffraction data.
Metal cyanide ions Mx(CN)y]+,- in the gas phase: M = Fe, Co, Ni, Zn, Cd, Hg, Fe + Ag, Co + Ag
Dance, Ian G.,Dean, Philip A. W.,Fisher, Keith J.,Harris, Hugh H.
, p. 3560 - 3569 (2002)
The generation of metal cyanide ions in the gas phase by laser ablation of M(CN)2 (M = Co, Ni, Zn, Cd, Hg), FeIII[FeIII(CN)6]·xH2O, Ag3[M(CN)6] (M = Fe, Co), and Ag2[F
Effect of the synthesis temperature on the dimensionality of hybrid fluorozincates
Pimenta, Vanessa,Le, Quang Hoang Hanh,Hemon-Ribaud, Annie,Leblanc, Marc,Maisonneuve, Vincent,Lhoste, Jér?me
, p. 164 - 170 (2016)
A series of new hybrid fluorozincates incorporating 5-aminotetrazole (Hamtetraz) is obtained from a same starting mixture of ZnF2, HF solution and Hamtetraz in acetronitrile at different synthesis temperatures. The structures, determined by single crystal X-ray diffraction, exhibit various networks with dimensionalities that increase as a function of the synthesis temperature. At 120?°C, two phases, ZnF2(H2O)(Hamtetraz) (1) and ZnF2(Hamtetraz)2(2), coexist and display 1D infinite chains.∞[ZnN2F2O] chains are built up from ZnN2F3(H2O) octahedra linked by opposite fluorine corners in 1, while∞[ZnN2F2] chains of edge sharing ZnN2F4octahedra are found in 2. At 130?°C, dense layers appear in Zn3F5(H2O)2(amtetraz) (3); they result from the condensation of∞[ZnF3N2] and∞[ZnF2NO] chains by fluorine corners to form a neutral 2D network. At 140?°C, [NH4]·(Zn4F5(amtetraz)4)·3H2O (4) presents an anionic 3D network containing small cavities in which water molecules and ammonium cations are inserted. The thermal behavior of the coordination polymers 3 and 4 is studied by TGA analysis and X-ray thermodiffraction; an intermediate phase is observed during the decomposition of 4.
Direct observation of a transverse vibrational mechanism for negative thermal expansion in Zn(CN)2: An atomic pair distribution function analysis
Chapman, Karena W.,Chupas, Peter J.,Kepert, Cameron J.
, p. 15630 - 15636 (2005)
The instantaneous structure of the cyanide-bridged negative thermal expansion (NTE) material Zn(CN)2 has been probed using atomic pair distribution function (PDF) analysis of high energy X-ray scattering data (100-400 K). The temperature dependence of the atomic separations extracted from the PDFs indicates an increase of the average transverse displacement of the cyanide bridge from the line connecting the ZnII centers with increasing temperature. This allows the contraction of non-nearest-neighbor Zn-Zn′ and Zn-C/N distances despite the observed expansion of the individual direct Zn-C/N and C-N bonds. Thus, this analysis provides definitive structural confirmation that an increase in the average displacement of bridging atoms is the origin of the NTE behavior. The lattice parameters reveal a slight reduction in the NTE behavior at high temperature from a minimum coefficient of thermal expansion (α = dl/ldJ) of -19.8 × 10-6 K -1 below 180 K, which is attributed to interaction between the doubly interpenetrated frameworks that comprise the structure.
Structural phase transitions in Zn(CN)2 under high pressures
Poswal,Tyagi,Lausi, Andrea,Deb,Sharma, Surinder M.
, p. 136 - 140 (2009)
High pressure behavior of zinc cyanide (Zn(CN)2) has been investigated with the help of synchrotron-based X-ray diffraction measurements. Our studies reveal that under pressure this compound undergoes phase transformations and the structures of
Lipetz, M.,Rimskaja, M.
, p. 82 - 89 (1934)
