Struktur- und magnetochemische Untersuchungen an Ba5Mn3F19 und verwandten Verbindungen AII5MIII3F19

Dahlke, P.; Graulich, J.; Welsch, M.; Pebler, J.; Babel, D.

doi:10.1002/(sici)1521-3749(200005)626:5<1255::aid-zaac1255>3.3.co;2-a

Cited by 5 publications

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“…Multiferroism in A 5 M 3 F 19 fluorides (A 2+ = Sr, Ba, Pb; M 3+ = Al, V, Cr, Mn, Fe, Ga) is strongly investigated. In these phases, eventually affected by fluorine disorder, trans -chains of octahedra are separated by corner-sharing dimers of octahedra (Figure c).…”

Section: Crystal Structures and Propertiesmentioning

confidence: 99%

“…186 Ba 2 CaFeV 2 F 14 187 or Ba 2 CaCuV 2 F 14 188 and Ba 7 CuFe 6 F 34 189 or Na 2 Sr 6 ZnFe 6 F 34 190 are representative of usovite and jarlite. 186,191 Multiferroism in A 5 M 3 F 19 fluorides (A 2+ = Sr, Ba, Pb; M 3+ = Al, V, Cr, Mn, Fe, Ga) 192 is strongly investigated. In these phases, eventually affected by fluorine disorder, 193 trans-chains of octahedra are separated by corner-sharing dimers of octahedra (Figure 10c).…”

Section: D Fluorides and Oxide-fluoridesmentioning

confidence: 99%

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Crystal Chemistry and Selected Physical Properties of Inorganic Fluorides and Oxide-Fluorides

2014

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The stereochemistry of fluorides will be discussed in terms of dimensionality. This dimensionality, from 0D to 3D, is related to the connectivity of the building MX n m− units containing the metal M (M = aluminum, transition metal, or rare earth elements, X = F, O, N, S). These building units share eventually one, two, or three fluorine or oxygen atoms (corner, edge, or face of the MX n m− polyhedra) to form limited polyanions, infinite chains or layers, or a 3D network. Consequently, the structures will be presented according to their dimensionality, to their structural family, and to the nature of the building units. Imaginative associations of the building units will be eventually used to homogenize the structural descriptions. At the end of each section, some outstanding physical properties will be briefly presented and related to the structural data: ionic conductivity, superconductivity, ferroelasticity, and magnetism.The reader should be aware that the IUPAC nomenclature suggests "fluorido" instead of "fluoro" that is used all along this Review. All crystal structure projections were realized with Diamond software (Diamond -Crystal and Molecular Structure

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Section: Crystal Structures and Propertiesmentioning

confidence: 99%

Section: D Fluorides and Oxide-fluoridesmentioning

confidence: 99%

Crystal Chemistry and Selected Physical Properties of Inorganic Fluorides and Oxide-Fluorides

2014

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“…Ba 5 Al 3 F 19 is expected to adopt one of two structures commonly observed for purely fluorinated compounds belonging to the Pb 5 W 3 O 9 F 10 family. These structures consist of a network of isolated and either edge-sharing octahedral-forming dimers (Sr 5 Fe 3 F 19 , Sr 5 Cr 3 F 19 , Sr 5 V 3 F 19 , and Ba 5 Fe 3 F 19 ) or opposite corner-sharing M III F 6 3− (M III = Al, Cr, Fe, Ga, Mn) octahedra forming infinite chains along the z direction (Pb 5 Cr 3 F 19 , phases II and V of Pb 5 Al 3 F 19 , Pb 5 Ga 3 F 19 , Ba 5 Cr 3 F 19 , Ba 5 Mn 3 F 19 , and Ba 5 Ga 3 F 19 ). In both cases, “free” F ions (not linked to any M III cation) and the M II cations (M II = Ba, Pb, Sr) stand between octahedra.…”

Section: Introductionmentioning

confidence: 99%

Structure Resolution of Ba₅Al₃F₁₉ and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable-Temperature Solid-State NMR, and Quantum Computations

et al. 2011

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The room temperature structure of Ba(5)Al(3)F(19) has been solved using electron microscopy and synchrotron powder diffraction data. One-dimensional (1D) (27)Al and ultrafast magic-angle-spinning (MAS) (19)F NMR spectra have been recorded and are in agreement with the proposed structural model for Ba(5)Al(3)F(19). The (19)F isotropic chemical shift and (27)Al quadrupolar parameters have been calculated using the CASTEP code from the experimental and density functional theory geometry-optimized structures. After optimization, the calculated NMR parameters of both the (19)F and (27)Al nuclei show improved consistency with the experimental values, demonstrating that the geometry optimization step is necessary to obtain more accurate and reliable structural data. This also enables a complete and unambiguous assignment of the (19)F MAS NMR spectrum of Ba(5)Al(3)F(19). Variable-temperature 1D MAS (19)F NMR experiments have been carried out, showing the occurrence of fluorine ion mobility. Complementary insights were obtained from both two-dimensional (2D) exchange and 2D double-quantum dipolar recoupling NMR experiments, and a detailed analysis of the anionic motion in Ba(5)Al(3)F(19) is proposed, including the distinction between reorientational processes and chemical exchange involving bond breaking and re-formation.

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“…Therefore, the CP-MAS technique is a valuable spectral editing tool that can be used to determine heteronuclear spatial proximities through CP heteronuclear correlation (CP-HETCOR) experiments. 3 More recently in solids, J-coupling octahedra forming infinite chains along the c-axis (Pb 5 Cr 3 F 19 , 38 phases II 44 and V 45 of Pb 5 Al 3 F 19 , Ba 5 Mn 3 F 19 , 43 and Ba 5 Ga 3 F 19 43 ). Most of the cited compounds present a strong disorder of the fluorine, belonging to the non-isolated M III F 6 3octahedra, which is shown either by large atomic anisotropic displacement parameters (ADPs) of those fluorine ions in Pb 5 Cr 3 F 19 or by a statistic distribution of those fluorine ions on particular crystallographic sites (Sr 5 Fe 3 F 19 , Sr 5 Cr 3 F 19 , Sr 5 V 3 F 19 , Ba 5 Mn 3 F 19 , Ba 5 Fe 3 F 19 , and Ba 5 Ga 3 F 19 ).…”

Section: Introductionmentioning

confidence: 99%

“…In the M II 5 M III 3 F 19 (M II = Ba, Pb, and Sr and M III = Al, Cr, V, and Fe) family (except phases I, III, and IV of Pb 5 Al 3 F 19 ), two kinds of structures are encountered, which crystallize in either the I 4/ m or I 4 cm SG. The structures are based on isolated and either edge-sharing octahedra forming dimers (Sr 5 Fe 3 F 19 , Sr 5 Cr 3 F 19 , Sr 5 V 3 F 19, and Ba 5 Fe 3 F 19 ) or corner-sharing M III F 6 3− octahedra forming infinite chains along the c -axis (Pb 5 Cr 3 F 19 , phases II 44 and V of Pb 5 Al 3 F 19 , Ba 5 Mn 3 F 19 , and Ba 5 Ga 3 F 19 ). Most of the cited compounds present a strong disorder of the fluorine, belonging to the non-isolated M III F 6 3− octahedra, which is shown either by large atomic anisotropic displacement parameters (ADPs) of those fluorine ions in Pb 5 Cr 3 F 19 or by a statistic distribution of those fluorine ions on particular crystallographic sites (Sr 5 Fe 3 F 19 , Sr 5 Cr 3 F 19 , Sr 5 V 3 F 19 , Ba 5 Mn 3 F 19 , Ba 5 Fe 3 F 19 , and Ba 5 Ga 3 F 19 ).…”

Section: Introductionmentioning

confidence: 99%

Neutron Powder Diffraction, Multinuclear, and Multidimensional NMR Structural Investigation of Pb₅Ga₃F₁₉

et al. 2008

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The room temperature structure of Pb5Ga3F19 is investigated by combining neutron diffraction and multinuclear 19F, 71Ga, and 207Pb one-dimensional and two-dimensional solid-state nuclear magnetic resonance (NMR) experiments. Two models built in space group I4cm are reported for the description of the crystalline structure of Pb5Ga3F19. The structure is built from a network of both opposite corner-sharing Ga2F6 3− octahedra forming infinite chains along the c-axis and isolated Ga1F6 3− octahedra. The two models present two slightly different views of the strong static disorder of the fluorine ions belonging to the Ga2F6 3− octahedra. 71Ga NMR results show that the local environment of all Ga2 ions is identical, which indicates a tilt of the Ga2F6 3− octahedra within the chains. 207Pb NMR experiments confirm that the environment of only one of the two lead sites, Pb1, is strongly affected by the disorder, which gives rise to three broad distinct 207Pb NMR lines for this site. All 19F NMR lines are assigned using the 19F DQ-SQ MAS experiment. 19F−207Pb through-bond and through-space heteronuclear correlation experiments are carried out for the first time, supporting assignment of both the 19F and 207Pb NMR spectra. These correlation experiments also show that both models correctly describe the medium-range order of the structure of Pb5Ga3F19.

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Struktur- und magnetochemische Untersuchungen an Ba5Mn3F19 und verwandten Verbindungen AII5MIII3F19

Cited by 5 publications

References 0 publications

Crystal Chemistry and Selected Physical Properties of Inorganic Fluorides and Oxide-Fluorides

Crystal Chemistry and Selected Physical Properties of Inorganic Fluorides and Oxide-Fluorides

Structure Resolution of Ba₅Al₃F₁₉ and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable-Temperature Solid-State NMR, and Quantum Computations

Neutron Powder Diffraction, Multinuclear, and Multidimensional NMR Structural Investigation of Pb₅Ga₃F₁₉

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Struktur- und magnetochemische Untersuchungen an Ba5Mn3F19 und verwandten Verbindungen AII5MIII3F19

Cited by 5 publications

References 0 publications

Crystal Chemistry and Selected Physical Properties of Inorganic Fluorides and Oxide-Fluorides

Crystal Chemistry and Selected Physical Properties of Inorganic Fluorides and Oxide-Fluorides

Structure Resolution of Ba5Al3F19 and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable-Temperature Solid-State NMR, and Quantum Computations

Neutron Powder Diffraction, Multinuclear, and Multidimensional NMR Structural Investigation of Pb5Ga3F19

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Structure Resolution of Ba₅Al₃F₁₉ and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable-Temperature Solid-State NMR, and Quantum Computations

Neutron Powder Diffraction, Multinuclear, and Multidimensional NMR Structural Investigation of Pb₅Ga₃F₁₉