Magnetic structure of the canted 1D-antiferromagnet NaBaFe2F9

NaBaFe₂F₉ crystallizes with the Ba₂CoFeF₉ structural type (space group P2₁/n, Z = 4). In this structure, infinite cis double [M₂F₉]^3? chains of corner sharing octahedra are isolated one from each other by sodium and barium ions. At 4.5 K, the cell parameters (Å) are found to be: a = 7.3236(3), b = 17.4525(7), c = 5.4586(2), β = 91.840(3)°. Antiferromagnetic interactions dominate but, below T_N ? 19 K, a parasitic ferromagnetic component appears with σ_r(4.5K) = 0.03(1) μ_B·mole^?.The magnetic structure (C_xF_yC_z mode) was foreseen by the macroscopic theory of Bertaut and established from neutron powder diffraction. Using the Rietveld profile refinement method, the 4.5 K spectrum was analysed at $\text{λ =}\text{1.909}\text{A}\text{?}\text{(R}{}_{\mathrm{<mtext>Profile</mtext>}}\text{=}\text{0.093}\text{, R}{}_{\mathrm{<mtext>Nucl</mtext>}}\text{=}\text{0.053}\text{, R}{}_{\mathrm{<mtext>Mag</mtext>}}\text{=}\text{0.126}\text{)}$ and the 4.5–35K difference spectrum at $\text{λ =}\text{2.518}\text{A}\text{?}\text{(R}{}_{\mathrm{<mtext>Mag</mtext>}}\text{=}\text{0.049}\text{, R}{}_{\mathrm{<mtext>Profile</mtext>}}\text{=}\text{0.092}\text{)}$. The magnetic moments on two Fe³⁺ sites, lie mainly in the (0 1 0) plane, approximately at 45° from the a- and c-axes. They form a pseudo G-type antiferromagnetic arrangement (μ(Fe1) = 3.60(4) μ_B;μ(Fe2) = 3.61(6)μ_B).     

Specific heat of (C6H11NH3) CuCl3 (CHAC), a system of ferromagnetic chains

The heat capacity of (C₆H₁₁NH₃) CuCl₃ (CHAC) has been measured for 0.45 < T < 60 K. Three-dimensional ordering is observed at T = 2.214 K. The data in the paramagnetic region can be described by a ferromagnetic $\text{S =}\text{1}\text{2}$ Heisenberg linear chain model system with J/k = +45 ± 5K.     

NMR investigation of the structure of NiZrF6·.6H2O at low temperatures

Previous studies have shown that NiZrF₆.6H₂O can be described by an axial spin Hamiltonian with parameters g = 2.33 and $\text{D}\text{k}\text{= ?3.14}\text{K}$, and exhibits ferromagnetic ordering at T_c = 164mK. Our room temperature X-ray measurements confirm that NiZrF₆·.6H₂O is isomorphous with NiSnCl₆·.6H₂O and give lattice parameters of $\text{a = 6.55}\text{A}\text{?}$ and α = 96°09′. Proton NMR measurements show that there exist important molecular motions at room temperature and that the space group remains $\text{R}\text{3}$ down to liquid helium temperatures. The positions of all twelve protons have been determined and are found to lie on a sphere of radius 2.9 Å centered on the nickel ion.     

Measurement of line widths of CO of planetary interest at low temperatures

Self-broadened, air-broadened and CO₂-broadened half-widths of lines R(0) through R(0) in the CO fundamental have been measured at 100°K (self-broadening only), 200°K, 250°K and 300°K using the Ladenburg-Reiche curve-of-growth. The relation $\text{γ}{}^{\mathrm{°}}{}_{\mathrm{m}}\text{(T)}\text{γ}{}^{\mathrm{°}}{}_{\mathrm{m}}\text{(300°K)}\text{=(}\text{300}\text{T}\text{)}{}^{0.75}$, which we found previously for the nitrogen-broadened half-widths of R(0), R(8) and R(16), is shown to be valid for all of the line widths measured in the present study.     

The superconducting transition temperature of bulk samples of the niobium-germanium A15-phase after implantation of Ge,Si, O and Ar ions

Bulk material of Nb₃ (Ge_0.8Nb_0.2) with A15 structure and a superconducting transition temperature T_c of 6.5 K has been implanted with Ge, Si, Ar and O ions and subsequently annealed at high temperatures. After annealing between 700 and 750°C the Ge implanted samples showed a strong increase in T_c up to 16.2 K. With Si ions only a T_c of 13 K was obtained, with Ar and O ions T_c remained below 9 K. From X-ray measurements carried out on high T_c Ge implanted samples it could be concluded that the implanted surface layer grows up to a high degree epitaxially on the single crystallites of the bulk material. The lattice constant $\text{a}$₀ of the implanted film was reduced by 0.02 Å with respect to the bulk material. This reduction in $\text{a}$₀ is stronger than expected from the transition temperature of the implanted surface layer.     

Ferroelectric lithium tantalate—III. Temperature dependence of the structure in the ferroelectric phase and the para-electric structure at 940°K

The neutron scattering from a single crystal of LiTaO₃ (Curie temperature 907°K) has been measured at 760, 820, 885 and 940°K, and has been remeasured at 298°K. Least squares structural refinement of the five data sets shows that as the temperature approaches T_c the oxygen atom approaches the position $\text{x,}\text{1}\text{3}\text{,}\text{1}\text{12}$, with respect to Ta at the origin, in space group R3c. The temperature variation of the oxygen y- and z-coordinates is very similar to that of the spontaneous polarization. The lithium atom position below T_c remains essentially invariant as a function of temperature. At T_c, the oxygen atom occupies the position $\text{x,}\text{1}\text{3}\text{,}\text{1}\text{12}$, the lithium atom becomes disordered and distributed over the positions $\text{00z}\text{and}\text{0, 0,}\text{1}\text{2}\text{-z}$, and the tan alum atom becomes located at an inversion center, in space group $\text{R}\text{3}\text{c}$. The lithium atom sites above T_c lie 0.374 Å on either side of the oxygen atom plane at $\text{z =}\text{1}\text{4}$.     

Crystal structure of and evidence of a lattice distortion in (Me2ø2P)(TCNQ)2

(Dimethyldiphenylphosphonium)⁺(7,7,8,8-tetracyanoquinodimethanide)^?₂ is monoclinic, space group C_c, with a = 32.01(2), b = 6.56(1), $\text{c = 15.72(2)}\text{A}\text{?}$, β = 107.4(8)°. The TCNQ's stack plane-to-plane in columns parallel to b with (i) a mean interplanar spacing of 3.28 Å along the conducting chains and (ii) an exocyclic bond to quinonoid ring overlap of adjacent molecules. The conductivity along b, the needle axis, varies as $\text{σ = σ}{}_0\text{exp}\text{(}\text{?E}{}_{\mathrm{a}}\text{kT}\text{)}$ where σ_{300 K} = 0.05 S cm^?1 and E_a = 0.20 eV (Diethyldiphenylphosphonium)⁺(7,7,8,8-tetracyanoquinodimethanide)^?₂ is similarly monoclinic, space group C_c, with a = 31.48(2), b = 6.51(1), $\text{c = 15.48(2)}\text{A}\text{?}$, β = 104.2(8)°. The conductivity at 300 K and activation energy, both determined along b, are 1–10 S cm^?1 and 0.05 eV respectively. There is evidence of a lattice distortion in the dimethyl analogue only.     

Structural transformations of K<Subscript>3</Subscript>H(SO<Subscript>4</Subscript>)<Subscript>2</Subscript> crystals with variations in temperature

Single crystals of the K₃H(SO₄)₂ compound are investigated using X-ray diffraction on Xcalibur S and Bruker diffractometers. The structure of the low-temperature monoclinic phase is refined (space group C2/c, z = 4, a = 14.698(1) Å, b = 5.683(1) Å, c = 9.783(1) Å, β = 103.01(1)°, T = 293 K, Bruker diffractometer), the structural phase transition is revealed, and the structure of the high-temperature trigonal phase is determined (space group R \(\bar 3\) m, z = 3, a = 5.73(1) Å,c = 21.51(1) Å,T = 458 K, Xcalibur diffractometer).     

Spin-wave scattering from A γ-Fe47Mn53alloy

Spin waves in the antiferromagnetic alloy γ-Fe_0.5Mn_0.5 have been studied at $\text{295° K(}\text{T}\text{T}{}_{\mathrm{N}}\text{= 0.63)}$ by the inelastic neutron scattering technique. We observed an isotropic dispersion and obtained a value for the spin-wave velocity of 255 ± 30 meV Å (3.88 ± 0.50 × 10⁶ cm/sec), which is the order of the spin-wave velocity in Cr (a typical itinerant antiferromagnet). The energy gap at q = 0 was found to be 7.0 ± 0.5 meV. These results suggest the existence of a long-range spin ordering in the conduction electrons of this alloy.     

Temperature variation of the magnetic cluster structures in an iron-nickel invar alloy

Small-angle scattering of long wavelength neutrons $\text{(λ = 6.42}\text{A}\text{?}\text{)}$ from an Fe₆₅Ni₃₅ single crystal has been measured with the applied magnetic field (6.2 kG) parallel and perpendicular to the scattering vector $\text{K}$ of the elastic scattering over the temperature range from 25 to 422°C (T_c = 227°C). The scattering cross sections due to the longitudinal spin fluctuation have been analyzed by means of Guinier's approximation $\text{(dσ/dω)}{}_0\text{exp}\text{(?κ}{}^2\text{R}{}_{\mathrm{<mtext>g</mtext>}}{}^2\text{3}\text{)}$, where the forward cross section (dσ/dω)₀ is proportional to n, which is the number of atoms in a paramagnetic cluster, and R_g is the radius of gyration of the cluster. The empirical relation between n and R_g is = 0.298 × R_g^2.34 to be compared with that calculated for a simple spherical cluster model n = 1.274 R_g³.     

Microwave spectrum,centrifugal distortion,substitution structure,and dipole moment of sulfine,CH2SO

The microwave spectrum of the reactive species sulfine (CH₂SO) has been studied. Assignments of 86 transitions of the ground vibrational state normal isotopic species, with J up to 60, have allowed a thorough centrifugal distortion analysis. With planarity implied by the I_c-I_a-I_b value of 0.1333 amu $\text{A}\text{?}{}^2$, spectral assignments of seven other isotopic modifications have resulted in the following substitution bond lengths and angles: CH_syn = 1.085 Å, CH_anti = 1.077 Å, CS = 1.610 Å, SO = 1.469 Å, ?HCH = 121.86^°, ?SCH_syn = 122.51^°, ?SCH_anti = 115.63^°, and ?CSO = 122.51^°. From Stark effect measurements of the normal and d₂ species, the dipole moment has been determined to be 2.994 D, oriented 25.50° relative to the SO bond and 9.61° relative to the normal species “a” axis. At an initial pressure of 30 mTorr in a clean brass waveguide, the lifetime of sulfine at 25°C is ～30 min.     

Spontaneous birefringence and order parameter of KMnF3 below the 186°K transition point

The birefringence of KMnF₃ was measured in a temperature range between 130 and 186°K. It is shown that the birefringence is proportional to the square of displacement of F^- ion and fits closely to $\text{(T}{}_{\mathrm{a}}\text{?T)}{}^{\mathrm{<mtext>2</mtext><mtext>3</mtext>}}$ near the transition point, where T_a lies at about 1.5°K above the transition temperature. Values of the order parameter are determined at each temperature.     

Characterization of LiFeCl4 and AgFeCl4 ionic conductors

LiFeCl₄ and AgFeCl₄ are obtained by direct reaction between LiCl or AgCl and FeCl₃ at 300°C and 400°C respectively. Both compounds are monoclinic with $\text{a = 7.02 (1)}\text{A}\text{?}$, $\text{b = 6.33 (1)}\text{A}\text{?}$, $\text{c = 12.72 (4)}\text{A}\text{?}$, β = 92° (30') for LiFeCl₄ and $\text{a = 10.60 (5)}\text{A}\text{?}$, $\text{b = 6.30 (5)}\text{A}\text{?}$, $\text{c = 12.34 (10)}\text{A}\text{?}$, β = 106° (1) for AgFeCl₄.LiFeCl₄ is clearly isotypic of LiAlCl₄. Magnetic measurements characterize in both cases Fe³⁺ ions in a high spin tetrahedral situation. LiFeCl₄ becomes antiferromagnetic at low temperature (T_N?10 K). AgFeCl₄ reveals a more complex situation. On contrary to the silver derivative, LiFeCl₄ is a good ionic conductor with activation energy of 0.78 eV in the solid state below 105°C, and a sharp increase in the lithium mobility at this temperature.     

Specific heat and resistivity of GdSb and HoSb above the néel temperature

The specific heat C_P is found to vary as $\text{dR}\text{dT}$ in the critical region above T_N for the antiferromagnets GdSb and HoSb. This correspondence holds despite a dramatic difference between the two systems in the strength of the divergence C_P = A?^?α, $\text{? =}\text{(T ? T}{}_{\mathrm{N}}\text{)}\text{T}{}_{\mathrm{N}}$, where for HoSb we find α = 0.83 ± 0.10 while for GdSb α = 0.20 ± 0.10.     

Analysis of torsional splittings in the microwave spectra of dimethylether,CH3OCH3 and its isotopes,CD3OCH3 and CD3OCD3

The multiplet splitting patterns of microwave transitions in the ground state and the first two torsional excited states of CH₃OCH₃, CD₃OCD₃, and CD₃OCH₃ were analyzed in terms of the semirigid rotor models C_2vF-C_3vT-C_3vT and $\text{C}{}_3\text{F-}\text{C}{}_{\mathrm{3v}}\text{T-}\text{C}{}_{\mathrm{3v}}\text{T}\text{?}$. The following nonzero potential coefficients were obtained for CH₃OCH₃: V₃₀ = V₀₃ = 909.05 ± 0.49 cm^?1, V′₃₃ = 5.06 ± 1.60 cm^?1; for CD₃OCH₃: V₃₀(CD₃) = 897.18 ± 2.41 cm^?1, V₀₃(CH₃) = 910.45 ± 0.33 cm^?1; for CD₃OCD₃: V₃₀ = V₀₃ = 897.00 cm^?1. These results are compared to earlier microwave studies of these molecules.     

Transport properties of alkali metal-graphite intercalation compounds

Basal resistivity ?_a has been measured $\text{in situ}$ on MC₈ compounds (M=K, Rb, Cs) from 5–300K. We find ?_a(T) = A+BT+CT², in agreement with Suematsu et. al., except our value of A is ～200 times smaller implying fewer defects. In MC₈ compounds R_H at 5K is positive and increases linearly with magnetic field, suggesting a complex Fermi surface. On the other hand, R_H for RbC₂₄ is negative and field-independent but the magnitude is inconsistent with a simple one-carrier model (assuming one free electron per Rb).     

Neutron diffraction determination of the magnetic structures of NpCo2Si2 and NpCu2Si2

A small polycrystalline ingot sample of NpCo₂Si₂ (weight ≈ 1.5 g) has been studied by neutron diffration between 2 and 160 K on the multi-detector D1B of ILL, Grenoble. At 100 K, the crystal structure is body-centered tetragonal (space group 14/mmm) with a = 3.886 Å and c =9.649 Å. Below T_N = (44 ± 2) K, seven superlattice lines are observed which correspond to a simple tetragonal lattice with lattice constants as above. They are consistent with a type I antiferromagnetic structure of the Np (2a) sublattice, with (001) ferromagnetic sheets coupled antiferromagnetically according to the sequence +-+-. At 6 K, the neptunium moment obtained from the diffracted intensities is: (1.48 ± 0.20)_μuB, and makes an angle 52° ± 15° with the c axis. The cobalt moment is certainly smallet than 0.3_μuB. The Np moment correlates well with the ²³⁷Np hyperfine field deduced from Mos?sbauer spectroscopy; the sublattice magnetization-temoperature curve follows very well the $\text{J=}\text{1}\text{2}$ brillouin curve. The magnetism is therefore probably of lovalized character in this compound. An isomorphous sample of NpCu₂Si₂ (a = 3.990 Å c = 9.920 Å) was shown to be ferromagnetic below (41 ± 2) K, with the Np moment [1.5 ± 0.2)_μuB] aligned along the c axis.     

The crystal structures of the ion conductors (NH+4)Zr2(PO4)3and (H3O+)Zr2(PO4)3

The crystal structures of (NH⁺₄)Zr₂(PO₄)₃ and (H₃O⁺)Zr₂(PO₄)₃ have been determined from neutron time-of-flight powder diffraction data obtained at 15 K. Both compounds are rhombohedral, $\text{R}\text{3}\text{c}$, with cell parameters a=8.7088(1) and c=24.2197(4) Å for the ammonium compound and a=8.7528(2), c=23.6833(11) Å for the hydronium compound. In both cases the ions are completely localized in the type I cavities and hydrogen bonded to lattice oxygens. The measured unit cell parameters are relatively large for this class of compounds but the entrance ways into the cavities are still too small to allow for unrestricted movement of the ions. Thus the low conductivity of the hydronium ion is related to this and other structural features.     

Frustrated magnetic structures: II. Antiferromagnetic structure of the ordered modified pyrochlore NH4FeIIFeIIIF6 at 4.2 K

The nuclear and magnetic structures of the ordered modified pyrochlore NH₄Fe²⁺Fe³⁺F₆ were solved at 4.2 K. NH⁺₄ tetrahedra are almost regular ($\text{〈}\text{N}\text{?}\text{H}\text{〉 =}\text{0.924}\text{A}\text{?}$) and the fluorinated skeleton at 4.2 K does not exhibit large deviations from the room-temperature positions (R_N = 0.042). Below T_N = 19 ± 1 K the magnetic and nuclear cells are identical. The strictly antiferromagnetic arrangement of Fe²⁺ spins (μ = 3.12(9)μB) along the [0 1 0] direction contrasts with the canted antiferromagnetic sublattice of Fe³⁺ ions (μ = 4.13 [8] μB) which is quasi-orthogonal (α = 76°) to the Fe²⁺ sublattice (R_mag = 0.078). The main component of Fe³⁺ moments lies along a. The antiferromagnetism of NH₄Fe³⁺Fe³⁺F₆ is compared to the spin-glass like behaviour which occurs when M²⁺ and M³⁺ ions are randomly distributed on the cationic sites.     

Coupled cluster calculations for the interstellar molecule HC3NH+

An accurate equilibrium structure has been established for the linear interstellar molecular cation HC₃NH⁺: r _1e(CH) = 1.0703Å, R _1e(C₍₁₎C₍₂₎) = 1.2097 Å, R _2e(C₍₂₎C₍₃₎) = 1.3509Å, R _3e(C₍₃₎N) = 1.1448 Å and r _2e(NH) = 1.0079Å. Ground-state rotational constants for less abundant isotopomers are predicted with an uncertainty of about 0.02 MHz. The equilibrium dipole moment of HC₃NH⁺ is calculated to be 1.61 D.