Crystal Structure of Electroceramics

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (30 April 2017) | Viewed by 66668

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School of Chemical Engineering and Advanced Materials, Merz Court, Newcastle University, Newcastle upon Tyne NE1 7RU, UK
Interests: crystallography; structure refinement; ionic conductor
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Special Issue Information

Dear Colleagues,

Electrical, optical, ionic and magnetic properties of ceramics are primarily dictated by their crystal structure. They can be improved by introducing impurities, creating long range order/short range order/disorder, engineering defects and utilising specific crystal anisotropy and orientation. This Special Issue is aimed at manuscripts focusing on the recent development of electroceramics and its relation to the crystallography, including the characterisation aspect. Scientists working in this area are invited to contribute.

In particular, the topic of interest covers but is not limited to:
•    advanced structural characterisation techniques
•    crystal structure determination, refinement and modelling
•    structure at non ambient condition
•    bonding in crystals
•    3D and 3D+n modulated crystallography
•    crystallisation in Electroceramics

with an emphasis of the application towards, but not strictly limited to:
•    ionic and electronic conductors
•    dielectric
•    ferroelectric
•    magnetocaloric
•    superconductors

Dr. Stevin Snellius Pramana
Guest Editor

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Published Papers (12 papers)

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Research

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3903 KiB  
Article
Element Strategy Using Ru-Mn Substitution in CuO-CaCu3Ru4O12 Composite Ceramics with High Electrical Conductivity
by Akihiro Tsuruta, Masashi Mikami, Yoshiaki Kinemuchi, Ichiro Terasaki, Norimitsu Murayama and Woosuck Shin
Crystals 2017, 7(7), 213; https://doi.org/10.3390/cryst7070213 - 10 Jul 2017
Cited by 4 | Viewed by 4411
Abstract
CaCu3Ru4xMnxO12 bulks with various substitution amounts x and sintering additive CuO (20 vol.%) were prepared, and the influence of x on the electrical conductivity in a wide temperature range (8–900 K) was investigated. Microstructural [...] Read more.
CaCu3Ru4xMnxO12 bulks with various substitution amounts x and sintering additive CuO (20 vol.%) were prepared, and the influence of x on the electrical conductivity in a wide temperature range (8–900 K) was investigated. Microstructural observations showed an enhancement of bulk densification upon Mn substitution. Although the resistivity increased with increasing x, the resistivity was as low as a few mΩcm even in the sample with x = 2.00, where half of Ru is substituted by Mn. This high conductivity despite the loss of Ru 4d conduction following the substitution is explained by the A-site (Cu2+) conduction in CaCu3Ru4xMnxO12. The thermopower of CaCu3Ru4xMnxO12 was found to be influenced by the substitution, and a sign inversion was observed in the substituted samples at low temperature. The partial substitution of Ru by Mn in CaCu3Ru4O12 enables the reduction of the materials cost while maintaining good electrical conductivity for applications as a conducting device component. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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5525 KiB  
Article
Microstructure and Electrical Properties of Fe,Cu Substituted (Co,Mn)3O4 Thin Films
by Dagmara Szymczewska, Sebastian Molin, Peter Vang Hendriksen and Piotr Jasiński
Crystals 2017, 7(7), 185; https://doi.org/10.3390/cryst7070185 - 23 Jun 2017
Cited by 21 | Viewed by 3604
Abstract
In this work, thin films (~1000 nm) of a pure MnCo2O4 spinel together with its partially substituted derivatives (MnCo1.6Cu0.2Fe0.2O4, MnCo1.6Cu0.4O4, MnCo1.6Fe0.4O4 [...] Read more.
In this work, thin films (~1000 nm) of a pure MnCo2O4 spinel together with its partially substituted derivatives (MnCo1.6Cu0.2Fe0.2O4, MnCo1.6Cu0.4O4, MnCo1.6Fe0.4O4) were prepared by spray pyrolysis and were evaluated for electrical conductivity. Doping by Cu increases the electrical conductivity, whereas doping by Fe decreases the conductivity. For Cu containing samples, rapid grain growth occurs and these samples develop cracks due to a potentially too high thermal expansion coefficient mismatch to the support. Samples doped with both Cu and Fe show high electrical conductivity, normal grain growth and no cracks. By co-doping the Mn, Co spinel with both Cu and Fe, its properties can be tailored to reach a desired thermal expansion coefficient/electrical conductivity value. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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2166 KiB  
Article
Nb-Doped 0.8BaTiO3-0.2Bi(Mg0.5Ti0.5)O3 Ceramics with Stable Dielectric Properties at High Temperature
by Feng Si, Bin Tang, Zixuan Fang and Shuren Zhang
Crystals 2017, 7(6), 168; https://doi.org/10.3390/cryst7060168 - 11 Jun 2017
Cited by 15 | Viewed by 5388
Abstract
Nb-doped 0.8BaTiO3-0.2Bi(Mg0.5Ti0.5)O3 ceramics were prepared by conventional solid-state method. The dielectric properties and the structural properties were investigated. When Nb2O5 is doped into 0.8BT-0.2BMT system, a small amount of Ba4Ti12 [...] Read more.
Nb-doped 0.8BaTiO3-0.2Bi(Mg0.5Ti0.5)O3 ceramics were prepared by conventional solid-state method. The dielectric properties and the structural properties were investigated. When Nb2O5 is doped into 0.8BT-0.2BMT system, a small amount of Ba4Ti12O27 secondary phase is formed. The lattice parameters gradually increase with the Nb2O5 doping. It is found that the temperature-capacitance characteristics greatly depend on Nb2O5 content. With the addition of 3.0 mol% Nb2O5, a 0.8BT-0.2BMT ceramic sample could satisfy the EIA X9R specification. This material is promising for high-temperature MLCC application. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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5317 KiB  
Article
Investigation into the Effect of Sulfate and Borate Incorporation on the Structure and Properties of SrFeO3-δ
by Abbey Jarvis and Peter Raymond Slater
Crystals 2017, 7(6), 169; https://doi.org/10.3390/cryst7060169 - 07 Jun 2017
Cited by 13 | Viewed by 4894
Abstract
In this paper, we demonstrate the successful incorporation of sulfate and borate into SrFeO3-δ, and characterise the effect on the structure and conductivity, with a view to possible utilisation as a cathode material in Solid Oxide Fuel Cells. The incorporation of [...] Read more.
In this paper, we demonstrate the successful incorporation of sulfate and borate into SrFeO3-δ, and characterise the effect on the structure and conductivity, with a view to possible utilisation as a cathode material in Solid Oxide Fuel Cells. The incorporation of low levels of sulfate/borate is sufficient to cause a change from a tetragonal to a cubic cell. Moreover, whereas heat treatment of undoped SrFeO3-δ under N2 leads to a transformation to brownmillerite Sr2Fe2O5 with oxygen vacancy ordering, the sulfate/borate-doped samples remain cubic under the same conditions. Thus, sulfate/borate doping appears to be successful in introducing oxide ion vacancy disorder in this system. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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2074 KiB  
Article
Phase Transition Behavior of the Layered Perovskite CsBi0.6La0.4Nb2O7: A Hybrid Improper Ferroelectric
by Charlotte A. L. Dixon, Jason A. McNulty, Kevin S. Knight, Alexandra S. Gibbs and Philip Lightfoot
Crystals 2017, 7(5), 135; https://doi.org/10.3390/cryst7050135 - 13 May 2017
Cited by 12 | Viewed by 4497
Abstract
The phase behavior of the layered perovskite CsBi0.6La0.4Nb2O7, of the Dion-Jacobson family, has been studied by high-resolution powder neutron diffraction between the temperatures of 25 < T < 850 °C. At ambient temperature, this material [...] Read more.
The phase behavior of the layered perovskite CsBi0.6La0.4Nb2O7, of the Dion-Jacobson family, has been studied by high-resolution powder neutron diffraction between the temperatures of 25 < T < 850 °C. At ambient temperature, this material adopts the polar space group P21am; this represents an example of hybrid improper ferroelectricity caused by the interaction of two distinct octahedral tilt modes. Within the limits of our data resolution, the thermal evolution of the crystal structure is consistent with a first-order transition between 700 and 750 °C, with both tilt modes vanishing simultaneously, leading to the aristotype space group P4/mmm. This apparent “avalanche transition” behavior resembles that seen in the related Aurivillius phase SrBi2Nb2O9. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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3146 KiB  
Article
A Diagram of the Structure Evolution of Pb(Zn1/3Nb2/3) O3-9%PbTiO3 Relaxor Ferroelectric Crystals with Excellent Piezoelectric Properties
by Hua Zhou, Tao Li, Nian Zhang, Manfang Mai, Mao Ye, Peng Lin, Chuanwei Huang, Xierong Zeng, Haitao Huang and Shanming Ke
Crystals 2017, 7(5), 130; https://doi.org/10.3390/cryst7050130 - 08 May 2017
Cited by 6 | Viewed by 5691
Abstract
Piezoelectric properties are of significant importance to medical ultrasound, actuators, sensors, and countless other device applications. The mechanism of piezoelectric properties can be deeply understood in light of structure evolutions. In this paper, we report a diagram of the structure evolutions of Pb(Zn [...] Read more.
Piezoelectric properties are of significant importance to medical ultrasound, actuators, sensors, and countless other device applications. The mechanism of piezoelectric properties can be deeply understood in light of structure evolutions. In this paper, we report a diagram of the structure evolutions of Pb(Zn1/3Nb2/3)0.91Ti0.09O3 (PZN-9PT) crystals with excellent piezoelectric properties among orthorhombic, tetragonal, and cubic phases, with a temperature increasing from room temperature to 220 °C. Through fitting the temperature-dependent XRD curves with Gauss and Lorenz functions, we obtained the evolutions of the content ratio of three kinds of phases (orthorhombic, tetragonal and cubic) and the lattice parameters of the PZN-9PT system with the changes of temperature. The XRD fitting results together with Raman and dielectric spectra show that the phase transitions of PZN-9PT are a typical continuous evolution process. Additionally, resonance and anti-resonance spectra show the excellent piezoelectric properties of these crystals, which probably originate from the nano twin domains, as demonstrated by TEM images. Of particular attention is that the thickness electromechanical coupling factor kt is up to 72%. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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3670 KiB  
Article
Microstructure and Dielectric Properties of PTFE-Based Composites Filled by Micron/Submicron-Blended CCTO
by Chao Xie, Fei Liang, Min Ma, Xizi Chen, Wenzhong Lu and Yunxiang Jia
Crystals 2017, 7(5), 126; https://doi.org/10.3390/cryst7050126 - 30 Apr 2017
Cited by 15 | Viewed by 6713
Abstract
This paper investigated a polymer-based composite by homogeneously embedding calcium copper titanate (CaCu3Ti4O12; CCTO) fillers into a polytetrafluoroethylene matrix. We observed the composite filled by CCTO powder at different sizes. The particle size effects of the CCTO [...] Read more.
This paper investigated a polymer-based composite by homogeneously embedding calcium copper titanate (CaCu3Ti4O12; CCTO) fillers into a polytetrafluoroethylene matrix. We observed the composite filled by CCTO powder at different sizes. The particle size effects of the CCTO filling, including single-size particle filling and co-blending filling, on the microstructure and dielectric properties of the composite were discussed. The dielectric performance of the composite was investigated within the frequency range of 100 Hz to 1 MHz. Results showed that the composite filled by micron/submicron-blended CCTO particles had the highest dielectric constant (εr = 25.6 at 100 Hz) and almost the same dielectric loss (tanδ = 0.1 at 100 Hz) as the composite filled by submicron CCTO particles at the same volume percentage content. We researched the theoretical reason of the high permittivity and low dielectric loss. We proved that it was effective in improving the dielectric property of the polymer-based composite by co-blending filling in this experiment. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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3945 KiB  
Article
Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion
by Kui Wu and Shilie Pan
Crystals 2017, 7(4), 107; https://doi.org/10.3390/cryst7040107 - 12 Apr 2017
Cited by 54 | Viewed by 5733
Abstract
A new family of quaternary diamond-like semiconductors (DLSs), Li2HgMS4 (M = Si, Ge, Sn), were successfully discovered for the first time. All of them are isostructural and crystallize in the polar space group (Pmn21). Seen from [...] Read more.
A new family of quaternary diamond-like semiconductors (DLSs), Li2HgMS4 (M = Si, Ge, Sn), were successfully discovered for the first time. All of them are isostructural and crystallize in the polar space group (Pmn21). Seen from their structures, they exhibit a three-dimensional (3D) framework structure that is composed of countless 2D honeycomb layers stacked along the c axis. An interesting feature, specifically, that the LiS4 tetrahedra connect with each other to build a 2D layer in the ac plane, is also observed. Experimental investigations show that their nonlinear optical responses are about 0.8 for Li2HgSiS4, 3.0 for Li2HgGeS4, and 4.0 for Li2HgSnS4 times that of benchmark AgGaS2 at the 55–88 μm particle size, respectively. In addition, Li2HgSiS4 and Li2HgGeS4 also have great laser-damage thresholds that are about 3.0 and 2.3 times that of powdered AgGaS2, respectively. The above results indicate that title compounds can be expected as promising IR NLO candidates. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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3336 KiB  
Article
Epoxy-Based Composites Embedded with High Performance BZT-0.5BCT Piezoelectric Nanoparticles Powders for Damping Vibration Absorber Application
by Zengmei Wang, Huanhuan Wang, Wenyan Zhao and Hideo Kimura
Crystals 2017, 7(4), 105; https://doi.org/10.3390/cryst7040105 - 09 Apr 2017
Cited by 2 | Viewed by 4065
Abstract
Abstract: Lead-free, high piezoelectric performance, Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 (BZT-0.5BCT) sub-micron powders with perovskite structure were fabricated using the sol-gel process. A 0-3 type composite was obtained by choosing epoxy resin as matrix and BZT-0.5BCT, [...] Read more.
Abstract: Lead-free, high piezoelectric performance, Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 (BZT-0.5BCT) sub-micron powders with perovskite structure were fabricated using the sol-gel process. A 0-3 type composite was obtained by choosing epoxy resin as matrix and BZT-0.5BCT, acetylene black as functional phases. Particular attention was paid to the damping behavior of composite with different content of BZT-0.5BCT powders, the influence of frequency and loading force on the damping properties were also analyzed. A mathematical model was developed to characterize the damping properties of the composites. It found that the piezoelectric effects and interfacial friction play a key role in damping behavior of composites, and a large dissipated loss factor of tanδ was found at the BZT-0.5BCT content of 20 vol %. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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1668 KiB  
Article
Site Identity and Importance in Cosubstituted Bixbyite In2O3
by Karl Rickert, Jeremy Harris, Nazmi Sedefoglu, Hamide Kavak, Donald E. Ellis and Kenneth R. Poeppelmeier
Crystals 2017, 7(2), 47; https://doi.org/10.3390/cryst7020047 - 09 Feb 2017
Cited by 3 | Viewed by 5842
Abstract
The bixbyite structure of In2O3 has two nonequivalent, 6-coordinate cation sites and, when Sn is doped into In2O3, the Sn prefers the “b-site” and produces a highly conductive material. When divalent/tetravalent cation pairs are [...] Read more.
The bixbyite structure of In2O3 has two nonequivalent, 6-coordinate cation sites and, when Sn is doped into In2O3, the Sn prefers the “b-site” and produces a highly conductive material. When divalent/tetravalent cation pairs are cosubstituted into In2O3, however, the conductivity increases to a lesser extent and the site occupancy is less understood. We examine the site occupancy in the MgxIn2−2xSnxO3 and ZnxIn2−2xSnxO3 systems with high resolution X-ray and neutron diffraction and density functional theory computations, respectively. In these sample cases and those that are previously reported in the MxIn2−2xSnxO3 (M = Cu, Ni, or Zn) systems, the solubility limit is greater than 25%, ensuring that the b-site cannot be the exclusively preferred site as it is in Sn:In2O3. Prior to this saturation point, we report that the M2+ cation always has at least a partial occupancy on the d-site and the Sn4+ cation has at least a partial occupancy on the b-site. The energies of formation for these configurations are highly favored, and prefer that the divalent and tetravalent substitutes are adjacent in the crystal lattice, which suggests short range ordering. Diffuse reflectance and 4-point probe measurements of MgxIn2−xSnxO3 demonstrate that it can maintain an optical band gap >2.8 eV while surpassing 1000 S/cm in conductivity. Understanding how multiple constituents occupy the two nonequivalent cation sites can provide information on how to optimize cosubstituted systems to increase Sn solubility while maintaining its dopant nature, achieving maximum conductivity. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Review

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5208 KiB  
Review
Ferroelectricity in Simple Binary Crystals
by Akira Onodera and Masaki Takesada
Crystals 2017, 7(8), 232; https://doi.org/10.3390/cryst7080232 - 28 Jul 2017
Cited by 14 | Viewed by 8502
Abstract
The origin of ferroelectricity in doped binary crystals, Pb1−xGexTe, Cd1−xZnxTe, Zn1−xLixO, and Hf1−xZrxO2 is discussed, while no binary ferroelectrics have been reported [...] Read more.
The origin of ferroelectricity in doped binary crystals, Pb1−xGexTe, Cd1−xZnxTe, Zn1−xLixO, and Hf1−xZrxO2 is discussed, while no binary ferroelectrics have been reported except for two crystals, HCl and HBr. The ferroelectricity is induced only in doped crystals, which shows an importance of electronic modification in chemical bonds by dopants. The phenomenological and microscopic treatments are given for the appearance of ferroelectric activity. The discovery of ferroelectricity in binary crystals such as ZnO and HfO2 is of high interest in fundamental science and also in application for complementary metal–oxide semiconductor (CMOS) technology. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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550 KiB  
Review
Crystal Structures from Powder Diffraction: Principles, Difficulties and Progress
by Radovan Černý
Crystals 2017, 7(5), 142; https://doi.org/10.3390/cryst7050142 - 16 May 2017
Cited by 37 | Viewed by 6584
Abstract
The structure solution from powder diffraction has undergone an intense evolution during the last 20 years, but is far from being routine. Current challenges of powder crystallography include ab initio crystal structure determination on real samples of new materials with specific microstructures, characterization [...] Read more.
The structure solution from powder diffraction has undergone an intense evolution during the last 20 years, but is far from being routine. Current challenges of powder crystallography include ab initio crystal structure determination on real samples of new materials with specific microstructures, characterization of intermediate reaction products from in situ, in operando studies and novel phases from in situ studies of phase diagrams. The intense evolution of electron diffraction in recent years, providing an experimental (precession) and theoretical (still under intense development) solution to strong dynamic scattering of electrons, smears the traditional frontier between poly- and single-crystal diffraction. Novel techniques like serial snapshot X-ray crystallography point in the same direction. Finally, for the computational chemistry, theoreticians hand-in-hand with crystallographers develop tools where the theory meets experiment for crystal structure refinement, which becomes an unavoidable step in the validation of crystal structures obtained from powder diffraction. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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