Search results for "Crystal System"
showing 10 items of 13557 documents
Crystal structure, phase transition and ferroelectric properties of the [(CH3)3NH]3[Sb2Cl9(1 x)Br9x] (TMACBA) mixed crystals
2003
The paraelectric–ferroelectric phase transition in the [(CH3)3NH]3[Sb2Cl9(1−x) Br9x] (TMACBA) mixed crystals is investigated by the differential scanning calorimetry, dilatometric and dielectric methods. The phase transition is found at 363.5, 362.7, 360.5 and 350.9 K (on cooling) for TMACBA crystals with x = 0, 0.02, 0.17 and 0.42, respectively. The crystal structures of the pure bromine analogue (x = 1), TMABA, and the mixed crystal TMACBA (x = 0.55) are determined at 297 K. TMABA crystallizes in the trigonal space group Rc: a = 15.098(2) A, c = 21.906(4) A, Z = 3, R1 = 0.0393, wR2 = 0.0746. Its structure is built up of discrete Sb2Br93− bioctahedra and disordered trimethylammonium cation…
Structure, phase transitions and molecular motions in ferroelastic (C4H8NH2)SbCl6·(C4H8NH2)Cl
2002
The crystal structure at 293 K of the new pyrrolidinium chloroantimonate (V) analogue, (C4H8NH2)SbCl6(C4H8NH2)Cl, has been determined by x-ray diffraction as monoclinic, space group P21/c, Z = 8. The crystal is built up of isolated SbCl6- anions, two types of inequivalent pyrrolidinium cation and isolated Cl- ions. It undergoes five solid-solid phase transitions: at 351/374 K of first-order type (cooling/heating, respectively), at 356 and 152 K second order and at 135/141 and 105/134 K first order, detected by differential scanning calorimetry, dilatometric and dielectric measurements. The ferroelastic domain structure appears between 152 and 135 K. The proton nuclear magnetic resonance sec…
Structure and phase transitions in the ferroelastic [C(NH2)3]3Bi2Br9crystal
1999
Differential scanning calorimetry, dilatometric, dielectric and linear birefringence measurements have been used to study the ferroelastic [C(NH2)3]3Bi2Br9 crystal. The x-ray studies showed that it crystallizes at room temperature in the monoclinic symmetry, space group P21/m. The crystal undergoes a complex sequence of phase transitions: at 311 K, 333.5 K, 350 K, 415 K and 425 K. All phase transitions were found to be of first order type. The ferroelastic domain structure is maintained from room temperature up to 425 K. The temperature measurements of the linear birefringence and optical observations suggest the tetragonal symmetry of the parent paraelastic phase above 425 K.
Structural Studies on Polyaza[n]paracyclophanes. A Molecular Mechanics and Crystallographic Study
1997
Abstract Structural analysis of polyaza[n]paracyclophanes 1-5 has been carried out by the use of molecular mechanics and other techniques. NMR data and molecular mechanics calculations show that conformations in which the polyamine chain is arching above the aromatic ring are prevalent in solution. The crystal structure of triprotonated durene derivative 2b agrees with those studies. Crystals of 3H+.2b are triclinic, space group P1, with a = 11.758(4) A, b = 13.870(5) A, c = 17.181(3) A, α = 96.66(2)°, β = 106.02(2)°, γ = 104.87(3)°, Z = 4, R1 = 0.072, wR2 = 0.18. Three different conformations are present in the crystal. Good agreement between the crystal structures and calculated conformat…
Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations
1997
The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows…
Crystal Field Excitations in CeAgl−xInx Compounds
1982
The substitution of the monovalent Ag for the trivalent In in LaAgl−xInx and CeAgl−xInx offers the possibility of influencing the conduction electron system in these compounds. The strong dependence of the spin susceptibility of La-systems on the In-concentration1 was interpreted by band calculations which suggest that the Fermi level is pushed into a region of a high 5d-eg-band density of states2. Furthermore, CeAgl−xInx is one of the rare 4f systems where a structural phase transition (from cubic to tetragonal) occurs prior to magnetic ordering. The ferromagnetic Curie temperature TC is roughly independent of x whereas the structural transition temperature Ts rises from 15 K for CeAg to a…
Controlled Synthesis of CdSe Tetrapods with High Morphological Uniformity by the Persistent Kinetic Growth and the Halide-Mediated Phase Transformati…
2012
We report scalable controlled synthesis of CdSe tetrapods with high morphological uniformity based on the continuous precursor injection (CPI) approach with halide ligands. The CPI approach involves the successive injection of precursors into the seed solution at a controlled rate so that the reaction condition remains in the kinetic growth regime. To initiate the successful development of tetrapod structure, the controlled amount of halide ligands are added during the reaction, which triggered the formation of wurtzite arms on {111}-facets of the zincblende seeds. The formation of the wurtzite phase is responsible for the halide-mediated displacement of oleate ligands, destabilizing the em…
The Synthesis and Structure of Palladium 2,4-dimethyl-8-hydroselenoquinolinate
2014
The internal complex palladium 2,4-dimethyl-8- hydroselenoquinolinate Pd[C9H4(CH3)2NSe]2 (I) has been synthesized in the course of study of the complexing activity of 8- hydroselenoquinoline and investigation of the nature of chemical bond metal-selenium in the five-membered metal-containing ring. X-ray diffraction data for I: Monoclinic, space group P21/n, a = 9.0092(4), b = 16.3290(7), c = 14.1073(6) A, = 106.710(2)o, V = 1987.7(2) A3, Z = 4, R1=0.0477, wR2=0.1182 for 4499 reflections (diffractometer Bruker-Nonius KappaCCD, MoK). The crystal structure of the complex I is formed by neutral asymmetric molecules Pd[C9H4(CH3)2NSe]2 in which the central atom palladium is connected bidentic…
Structural diversity of cyanide-bridged bimetallic clusters based on hexacyanometallate building blocks
2002
Abstract Four new cyanide-bridged bimetallic complexes, with different geometries and nuclearities, have been synthesized and characterized by single crystal X-ray crystallography. The trinuclear compound {〚Zn(bpy)2(OH2)〛2〚Fe(CN)6〛}Cl (1)·2 MeOH·12 H2O crystallizes in the triclinic space group P 1 , with a = 12.010(2) A, b = 16.316(3) A, c = 16.325(3) A, α = 97.47(3)°, β = 92.14(3)°, γ = 92.43(3)°, V = 3166(1) A3 and Z = 4. The tetranuclear compound {〚Zn(phen)2〛2〚Fe(CN)6〛2}2– (2) cocrystallizes with 〚Zn(bpy)3〛2+ and 32 H2O molecules in the monoclinic space group C2/c with a = 42.047(8) A, b = 13.541(2) A, c = 28.781(5) A, β = 120.23(3)°, V = 14158(4) A3 and Z = 2. The pentanuclear compound …
ChemInform Abstract: Synthesis and X-Ray Structure of Metalated Rhodium(II) Catalysts with a Chiral Phospholane.
2001
The reaction of Rh2(O2CR)4 (R = CH3, CF3) with the chiral phosphane (2S,5S)-2,5-dimethyl-1-phenylphospholane (PC*H), results in the formation of two diastereoisomers of Rh2(O2CCR)2(PC*)2, with (P) and (M) configuration. These can easily be isolated by chromatographic methods to obtain enantiomerically pure RhII compounds. Preliminary catalytic studies have shown that they induce moderate asymmetry in the cyclization of 5-aryl-1-diazo-2-pentanones and 1-diazo-5-hexen-2-one. X-ray analysis of the (M) diastereoisomer with formula Rh2(O2CCCH3)2(PC*)2 is reported. The crystallographic parameters are as follows: space group P21212 (orthorhombic) with a = 12.1347(11) A, b = 14.5870(13) A, c = 9.81…