Structures and phase transitions in barium sodium niobate tungsten bronze (BNN)

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Thomas A. Whittle ◽  
Christopher J. Howard ◽  
Siegbert Schmid
Keyword(s):  
Phase Transitions ◽  
Room Temperature ◽  
Tungsten Bronze ◽  
Standard Setting ◽  
Experimental Results ◽  
Temperature Structure ◽  
Sodium Niobate ◽  
Tetragonal Tungsten Bronze ◽  
Space Group ◽  
The Subject

The room-temperature structure of the filled tetragonal tungsten bronze, Ba2NaNb5O15 (BNN), has been the subject of a number of studies, and these studies have given an almost corresponding number of different results. From a group theoretical examination of the different possibilities and a review of the published experimental results we conclude that the room-temperature structure is that proposed by Labbé et al. [J. Phys. Condens. Matter (1989), 2, 25–43] in the space group Bbm2 (Ama2 in standard setting) on a 2\sqrt{2}a × \sqrt{2}a × 2c cell. Upon heating, the structure remains ferroelectric but becomes tetragonal (space group P4bm) at 550 K, then paraelectric (space group P4/mbm) at and above 860 K.

Phase transitions and twinned low-temperature structures of tetraethylammonium tetrachloridoferrate(III)

2014 ◽  
Vol 70 (5) ◽  
pp. 470-476 ◽  
Author(s):  
Martin Lutz ◽  
Yuxing Huang ◽  
Marc-Etienne Moret ◽  
Robertus J. M. Klein Gebbink
Keyword(s):  
Phase Transitions ◽  
Room Temperature ◽  
Polar Axis ◽  
Temperature Structure ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Space Groups ◽  
Disordered Structure ◽  
Compound C ◽  
Three Space

The title compound, [(C2H5)4N][FeCl4], has at room temperature a disordered structure in the high-hexagonal space group P63 mc. At 230 K, the structure is merohedrally twinned in the low-hexagonal space group P63. The volume has increased by a factor of 9 with respect to the room-temperature structure. At 170 and 110 K, the structure is identical in the orthorhombic space group Pca21 and twinned by reticular pseudomerohedry. The volume has doubled with respect to the room-temperature structure. All three space groups, viz. P63 mc, P63 and Pca21, are polar and the direction of the polar axis is not affected by the twinning. In the P63 and Pca21 structures, all cations and anions are well ordered.

Single-Crystal X-Ray Scattering Study of Superstructures and Phase Transitions in Graphite-Hno3 and Graphite-Br2 Intercalation Compounds

1982 ◽  
Vol 20 ◽  
Author(s):  
R. Moret ◽  
R. Comes ◽  
G. Furdin ◽  
H. Fuzellier ◽  
F. Rousseaux
Keyword(s):  
Phase Transitions ◽  
Low Temperature ◽  
Room Temperature ◽  
Temperature Phase ◽  
Temperature Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Study ◽  
Temperature Liquid ◽  
Low Temperature Phase

ABSTRACTIn α-C5n-HNO3 the condensation of the room-temperature liquid-like diffuse ring associated with the disorder-order transition around 250 K is studied and the low-temperature. superstructure is examined.It is found that β-C8n-HNO3 exhibits an in-plane incommensurate order at room temperature.Two types of graphite-Br2 are found. Low-temperature phase transitions in C8Br are observed at T1 ≍ 277 K and T2 ≍ 297 K. The room-temperature structure of C14Br is reexamined. Special attention is given to diffuse scattering and incommensurability.

The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C5H7N2)[FeIII(H2O)4(SO4)2]

2019 ◽  
Vol 75 (6) ◽  
pp. 1144-1151
Author(s):  
Tamara J. Bednarchuk ◽  
Wolfgang Hornfeck ◽  
Vasyl Kinzhybalo ◽  
Zhengyang Zhou ◽  
Michal Dušek ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Single Crystal ◽  
Room Temperature ◽  
Variable Temperature ◽  
Temperature Phase ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
Hybrid Compound ◽  
Space Group ◽  
X Ray

The organic–inorganic hybrid compound 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C5H7N2)[FeIII(H2O)4(SO4)2] (4apFeS), was obtained by slow evaporation of the solvent at room temperature and characterized by single-crystal X-ray diffraction in the temperature range from 290 to 80 K. Differential scanning calorimetry revealed that the title compound undergoes a sequence of three reversible phase transitions, which has been verified by variable-temperature X-ray diffraction analysis during cooling–heating cycles over the temperature ranges 290–100–290 K. In the room-temperature phase (I), space group C2/c, oxygen atoms from the closest Fe-atom environment (octahedral) were disordered over two equivalent positions around a twofold axis. Two intermediate phases (II), (III) were solved and refined as incommensurately modulated structures, employing the superspace formalism applied to single-crystal X-ray diffraction data. Both structures can be described in the (3+1)-dimensional monoclinic X2/c(α,0,γ)0s superspace group (where X is ½, ½, 0, ½) with modulation wavevectors q = (0.2943, 0, 0.5640) and q = (0.3366, 0, 0.5544) for phases (II) and (III), respectively. The completely ordered low-temperature phase (IV) was refined with the twinning model in the triclinic P{\overline 1} space group, revealing the existence of two domains. The dynamics of the disordered anionic substructure in the 4apFeS crystal seems to play an essential role in the phase transition mechanisms. The discrete organic moieties were found to be fully ordered even at room temperature.

On the nature of phase transitions in the tetragonal tungsten bronze GdK2Nb5O15 ceramics

2014 ◽  
Vol 115 (6) ◽  
pp. 064104 ◽  
Author(s):  
Y. Gagou ◽  
Y. Amira ◽  
I. Lukyanchuk ◽  
D. Mezzane ◽  
M. Courty ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Tungsten Bronze ◽  
Tetragonal Tungsten Bronze

A structural study of the (Na1−xKx)0.5Bi0.5TiO3 perovskite series as a function of substitution (x) and temperature

2002 ◽  
Vol 17 (4) ◽  
pp. 301-319 ◽  
Author(s):  
G. O. Jones ◽  
J. Kreisel ◽  
P. A. Thomas
Keyword(s):  
Phase Transitions ◽  
Phase Space ◽  
Room Temperature ◽  
Profile Analysis ◽  
Rhombohedral Phase ◽  
Polar Axis ◽  
Detailed Characterization ◽  
Space Group ◽  
Structural Modifications

Rietveld neutron powder profile analysis of the (Na1−xKx)0.5Bi0.5TiO3 (NKBT) series (x=0, 0.2, 0.4, 0.5, 0.6, 0.8, 1.0) is reported over the temperature range 293–993 K. A detailed characterization of the structures and phase transitions occurring across this series as a function of temperature has been made. Room-temperature refinements have revealed a rhombohedral phase, space group R3c for x=0, 0.2, and 0.4, which exhibits an antiphase, a−a−a− oxygen tilt system with parallel cation displacements along [111]p. An intermediate zero-tilt rhombohedral phase, space group R3m possessing cation displacements along [111]p, has been established for x=0.5 and 0.6. At the potassium-rich end of the series at x=0.8 and 1.0, a tetragonal phase, space group P4mm is observed possessing cation displacements along [001]. At the sodium-rich end of the series for x=0.2, the unusual tetragonal structure with space group P4bm is seen for Na0.5Bi0.5TiO3 which possesses a combination of in-phase a0a0c+ tilts and antiparallel cation displacements along the polar axis. Temperature-induced phase transitions are reported and structural modifications are discussed.

Modulated Phases and Domain Structure in Double Niobates With Tetragonal Tungsten Bronze - Like Structure

1982 ◽  
Vol 21 ◽  
Author(s):  
C. Manolikas
Keyword(s):  
Electron Microscopy ◽  
Electron Diffraction ◽  
General Formula ◽  
Domain Structure ◽  
Room Temperature ◽  
Tungsten Bronze ◽  
Incommensurate Phase ◽  
Tetragonal Tungsten Bronze ◽  
Modulated Phases ◽  
Commensurate Phase

ABSTRACTThe domain structure and the commensurate - incommensurate transition of some niobates, with general formula A2BNb5O15 where A = Ba, Sr or Pb and B = Na or K, are examined by using electron microscopy and electron diffraction methods. A model of the commensurate phase at room temperature is proposed and the natureof the incommensurate phase is discussed.

Modulated structures of Cs2HgCl4: the 5a superstructure at 185 K and the 3c superstructure at 176 K

1999 ◽  
Vol 55 (6) ◽  
pp. 886-895 ◽  
Author(s):  
Bagautdin Bagautdinov ◽  
Katrin Pilz ◽  
Jens Ludecke ◽  
Sander van Smaalen
Keyword(s):  
Synchrotron Radiation ◽  
Room Temperature ◽  
Normal Phase ◽  
Lattice Parameters ◽  
Temperature Structure ◽  
Space Group ◽  
X Ray ◽  
X Ray Scattering ◽  
Modulated Structures ◽  
Modulated Phase

Crystalline dicaesium mercury tetrachloride (Cs2HgCl4) is isomorphous with \beta-K_2SO_4 (space group Pnma, Z = 4) in its normal phase at room temperature. On cooling a sequence of incommensurate and commensurate superstructures occurs, below T = 221 K with modulations parallel to a*, and below 184  K with modulations along c*. The commensurately modulated structures at T = 185 K with {\bf q}= {{1}\over{5}}\bf{a}^* and at T = 176 K with {\bf q} = {{1}\over{3}}\bf{c}^* were determined using X-ray scattering with synchrotron radiation. The structure at T = 185 K has superspace group Pnma(\alpha,0,0)0ss with \alpha = 0.2. Lattice parameters were determined as a = 5\times9.7729\kern2pt(1), b = 7.5276\kern2pt(4) and c = 13.3727\kern2pt(7) Å. Structure refinements converged to R = 0.050 (R = 0.042 for 939 main reflections and R = 0.220 for 307 satellites) for the section t = 0.05 of superspace. The fivefold supercell has space group Pn2_1a. The structure at T = 176 K has superspace group Pnma(0,0,\gamma)0s0 with \gamma = {{1}\over{3}}. Lattice parameters were determined as a = 9.789\kern2pt(3), b = 7.541 \kern2pt(3) and c = 3 \times 13.418\kern2pt(4) Å. Structure refinements converged to R = 0.067 (R = 0.048 for 2130 main reflections, and R = 0.135 for 2382 satellite reflections) for the section t = 0. The threefold supercell has space group P112_1/a. It is shown that the structures of both low-temperature phases can be characterized as different superstructures of the periodic room-temperature structure. The superstructure of the 5a-modulated phase is analysed in terms of displacements of the Cs atoms, and rotations and distortions of HgCl4 tetrahedral groups. In the 3c-modulated phase the distortions of the tetrahedra are relaxed, but they are replaced by translations of the tetrahedral groups in addition to rotations.

Synthese und Kristallstrukturen von N-[ω-(Dimethylammonio)alkyl]- N´,N´,N´´,N´´-tetramethylguanidinium-chlorid-tetraphenylboraten / Synthesis and Crystal Structures of N-[ω-(Dimethylammonio)alkyl]-N´,N´,N´´,N´´- tetramethylguanidinium Chloride Tetraphenylborates

2010 ◽  
Vol 65 (7) ◽  
pp. 907-916 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Falk Lissner ◽  
Thomas Schleid ◽  
Willi Kantlehner
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Room Temperature ◽  
Chloride Ions ◽  
Monoclinic Space Group ◽  
Temperature Structure ◽  
Space Group ◽  
Temperature Modification

Dicationic N,N´,N´,N´´,N´´-pentasubstituted guanidinium dichlorides 4a, b are obtained from the chloroformamidinium salt 2 and diamines 3a, b. N-[2-(Dimethylammonio)ethyl]-N´,N´,N´´,N´´-tetramethylguanidinium chloride tetraphenylborate (5a) and N-[3-(dimethylammonio)propyl]-N´,N´,N´´,N´´-tetramethylguanidinium chloride tetraphenylborate (5b) were synthesized from 4a, b by anion metathesis with one equivalent of sodium tetraphenylborate. The thermal properties of the salts 5a, b were studied by means of DSC methods, and their crystal structures were determined by single-crystal X-ray diffraction analysis. For 5a a solid-solid phase transition is observed at −156 ◦C to a low-temperature structure. The room-temperature modification (α-5a) crystallizes in the centrosymmetric orthorhombic space group Pbca (a = 13.1844(4), b = 13.8007(4), c = 34.7537(11) A° ).The guanidinium ions are interconnected via chloride ions through bridging N-H· · ·Cl hydrogen bonds, providing isolated units. The tetraphenylborate ions show some dynamic disordering in the crystal structure. The low-temperature modification (β -5a) also crystallizes orthorhombically, but in the non-centrosymmetric space group Pna21 (a = 13.1099(4), b = 69.1810(11), c = 13.5847(5) A° ) and consists of four crystallographically independent cations and anions in the unit cell. Compared with the room-temperature structure, a similar N-H· · ·Cl hydrogen bond pattern is observed in the β -phase, but the tetraphenylborate ions are now completely ordered. 5b crystallizes in the monoclinic space group P21/c (a = 10.8010(3), b = 14.1502(5), c = 20.9867(9) A° , β = 94.322(1)◦). In the crystal structure the guanidinium ions are linked via chloride ions through N-H· · ·Cl hydrogen bonds, but in contrast to 5a two infinite strands are formed along the a axis with the tetraphenylborate ions interspersed between them for charge compensation.

Phase Separation and Phase Transitions in Multiferroic K0.58FeF3with the Tetragonal Tungsten Bronze Structure

2011 ◽  
Vol 23 (24) ◽  
pp. 5440-5445 ◽  
Author(s):  
Sandra A. Reisinger ◽  
Marc Leblanc ◽  
Anne-Marie Mercier ◽  
Chiu C. Tang ◽  
Julia E. Parker ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Phase Separation ◽  
Tungsten Bronze ◽  
Tungsten Bronze Structure ◽  
Tetragonal Tungsten Bronze

Order and disorder in acenaphthylene

1973 ◽  
Vol 334 (1596) ◽  
pp. 19-48 ◽  
Keyword(s):  
Low Temperature ◽  
Room Temperature ◽  
Temperature Structure ◽  
Intermediate Form ◽  
X Ray Diffraction ◽  
Space Group ◽  
Order And Disorder ◽  
Temperature Form ◽  
Diffraction Effects

Acenaphthylene, C 12 H 8 , occurs in space group Pbam (or Pba2) at room temperatures (23 °C) with a = 7.705 (5), b = 7.865 (5), c = 14.071 (5) Å and Z = 4, and is disordered. At about 130 K it undergoes a reversible transition to space group P2 1 nm with a = 7.588 (13), b = 7.549 (10), c = 27.822 (2) Å and Z = 8 (85 K) with an ordered structure. A general study of the system has revealed that the structure of both forms consists of layers of closely packed molecules stacked in the c direction. The room temperature structure has a two-layer repeat and the low temperature form a four-layer repeat. Observation of diffuse X-ray diffraction effects at temperatures close to the transition indicates that an intermediate form having a six-layer repeat is formed. A preliminary structure determination of the low-temperature form reveals that the four layers though having a similar packing scheme differ in the orientation of the constituent molecules relative to c . It is proposed that the almost circular shape of the molecules allows each layer to change its identity under thermal agitation by a rotation of its constituent molecules in their own planes. The transition can be explained in terms of changes of the correlations between neighbouring layers. A simple model based on short-range order parameters is described, which explains the occurrence of the six-layer intermediate and the observed sequence of diffuse diffraction phenomena. The nature of the structure of the disordered room temperature form, which is predicted by this model, is confirmed as far as possible with the data available which are limited because of the dearth of high-angle diffraction maxima.

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