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  • International Union of Crystallography (IUCr)  (7)
  • 1
    Electronic Resource
    Electronic Resource
    Rubidium Indium Antimonide, Rb2In2Sb3 (1996)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 2963-2964 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270196010104
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  • 2
    Electronic Resource
    Electronic Resource
    Phase transition upon d10 Cd2+ ordering in CdPS3 (1995)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 51 (1995), S. 952-961 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768195004824
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  • 3
    Electronic Resource
    Electronic Resource
    Incommensurately modulated structure of TaGe0.354Te2: application of crenel functions (1996)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 100-109 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The incommensurately modulated structure of tantalum germanium telluride, TaGe0.354Te2, was determined by single-crystal X-ray diffraction. The dimensions of the basic orthorhombic cell are a = 6.4394 (5), b = 14.025 (2), c = 3.8456 (5) Å, V = 347.3 (1) Å3 and Z = 4. The (3 + 1)-dimensional superspace group is Pnma(00γ)s00, γ = 0.3544 (3). Refinements on 1641 reflections with I ≥ 3σ(I) converged to R = 0.065 and 0.044 for 526 main reflections and R = 0.061, 0.12, 0.28 and 0.32 for 782 first-order, 237 second-order, 37 third-order and 59 fourth-order satellites, respectively. Since the structure exhibits a strong occupational modulation of both Ta and Ge atoms, along with important displacive modulation waves, crenel functions were used in the refinement in combination with an orthogonalization procedure. Such an approach is shown to be the most convenient and to give reliable coordinations and distances. A detailed analysis of some Te...Te distances is performed, in connection with already known commensurately and incommensurately modulated MAxTe2 structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768195010548
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  • 4
    Electronic Resource
    Electronic Resource
    Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type ionic conductors. III. α-Cu7PSe6 (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 972-979 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structure of the third polymorph of the Cu7PSe6 argyrodite compound, α-Cu7PSe6, heptacopper phosphorus hexaselenide, is determined by means of single-crystal diffraction from twinned crystals and X-ray powder diffraction, with the help of extensive NMR measurements. In the low-temperature form, i.e. below the last phase transition, α-Cu7PSe6 crystallizes in orthorhombic symmetry, space group Pna21, with a = 14.3179 (4), b = 7.1112 (2), c = 10.1023 (3) Å, V = 1028.590 (9) Å3 (deduced from powder data, T = 173 K) and Z  = 4. Taking into account a twinning by reticular merohedry, the refinement of the α-Cu7PSe6 structure leads to the residual factors R = 0.0466 and wR = 0.0486 for 127 parameters and 3714 observed, independent reflections (single-crystal data, T = 173 K). A full localization of the Cu+d10 element is reached with one twofold-, one threefold- and five fourfold-coordinated Cu atoms. The observation of two phase transitions for Cu7PSe6, to be compared with only one for Ag7PSe6, is attributed to the d10 element stability in a low coordination environment, copper being less prone to lower coordination sites than silver, especially at low temperature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768100010260
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  • 5
    Electronic Resource
    Electronic Resource
    Ag2Ti2P2S11: A New Layered Thiophosphate. Synthesis, Structure Determination and Temperature Dependence of the Silver Distribution (1997)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 53 (1997), S. 67-75 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The new Ag2Ti2P2S11 quaternary phosphosulfide disilver dititanium undecathiodiphosphate is obtained by heating the elements at ca 850 K in an evacuated silica tube. It crystallizes in orthorhombic symmetry, Pnma space group, with a = 8.5222 (11), b = 6.8359 (10), c = 24.142 (4) Å, V = 1406.4 (4) Å3 and Z = 4 at 293 K. The refinement of the room-temperature structure leads to a reliability factor of R = 0.0378 for 1556 independent reflections and 128 variables. Ag2Ti2P2S11 is composed of layers, separated by van der Waals gaps. The layers are composed of [Ti2S9] chains built from [TiS7] units (TiS6 octahedra in which a corner has been replaced by an S2 pair) and linked through regular [PS4] and highly distorted [AgS4] tetrahedra. The formula of the compound can be written as AgI2TiIV2PV2(S2)−IIS−II9. A Gram–Charlier anharmonic development of the atomic displacement factor for Ag atoms reveals a strong non-harmonic probability density deformation, especially in the direction of two empty neighbouring tetrahedra, away from the Ti and P cations. The temperature dependence of the effective one-particle potential shows that the Ag distribution is primarily static in nature. At high temperature the tetrahedrally coordinated site is the preferential site. At lower temperature the Ag atoms are redistributed over the tetrahedral site and the adjacent triangular site. The disorder could not be resolved due to a phase transition with splitting of spots just below room temperature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S010876819601097X
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  • 6
    Electronic Resource
    Electronic Resource
    Structures and Phase Transitions of the A7PSe6 (A = Ag, Cu) Argyrodite-Type Ionic Conductors. I. Ag7PSe6 (1998)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 54 (1998), S. 376-383 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structures of the two polymorphic forms of the argyrodite Ag7PSe6 compound are analysed by means of single-crystal X-ray diffraction. Above the phase transition at 453 K leading to the ionic conducting phase, γ-Ag7PSe6 crystallizes in cubic symmetry, space group F4¯3m, with a = 10.838 (3) Å, V = 1273.1 (12) Å3 and Z = 4 at 473 K. The refinement of the 473 K structure leads to a reliability factor of R = 0.0326 for 192 independent reflections and 33 variables. Diffusion paths for silver d10 ions are evidenced by means of a combination of a Gram–Charlier development of the atomic displacement factors and a split model. Below the phase transition β-Ag7PSe6 crystallizes again in cubic symmetry, but with the space group P213 and a = 10.772 (2) Å, V = 1250.1 (6) Å3 and Z = 4 at room temperature. The refinement of the 293 K structure leads to a reliability factor of R = 0.0267 for 1125 independent reflections and 68 variables. In the β-Ag7PSe6 ordered phase the silver cations are found in various sites corresponding to the most pronounced probability density locations of the high-temperature diffusion paths. Those positions correspond to low coordination (2, 3 and 4) sites, in agreement with the silver preference for such environments. In addition, the Ag atoms are found slightly displaced from the true linear, triangular or tetrahedral coordination, as expected from second-order Jahn–Teller effects.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768197019654
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  • 7
    Electronic Resource
    Electronic Resource
    Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type ionic conductors. II. β- and γ-Cu7PSe6 (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 402-408 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structures of two of the three polymorphic forms of the Cu7PSe6 argyrodite compound are determined by means of single-crystal X-ray diffraction. In the high-temperature form, at 353 K, i.e. 33 K above the first phase transition, γ-Cu7PSe6 crystallizes in cubic symmetry, space group F4¯3m. The full-matrix least-squares refinement of the structure leads to the residual factors R  = 0.0201 and wR = 0.0245 for 31 parameters and 300 observed independent reflections. In the intermediate form, at room temperature, β-Cu7PSe6 crystallizes again in cubic symmetry, but with space group P213. Taking into account a merohedric twinning, the refinement of the β-Cu7PSe6 structure leads to the residual factors R  = 0.0297 and wR  = 0.0317 for 70 parameters and 874 observed, independent reflections. The combination of a Gram–Charlier development of the Debye–Waller factor and a split model for copper cations reveals the possible diffusion paths of the d10 species in the γ-Cu7PSe6 ionic conducting phase. The partial ordering of the Cu+ d10element at the phase transition is found in concordance with the highest probability density sites of the high-temperature phase diffusion paths. A comparison between the two Cu7PSe6 and Ag7PSe6 analogues is carried out, stressing the different mobility of Cu+ and Ag+ and their relative stability in low-coordination chalcogenide environments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768199016614
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