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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 73759

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Dr. Stevin Snellius Pramana

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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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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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3903 KiB

Open AccessArticle

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 4829

Abstract

CaCu₃Ru₄₋_xMn_xO₁₂ 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 CaCu₃Ru₄₋_xMn_xO₁₂. The thermopower of CaCu₃Ru₄₋_xMn_xO₁₂ 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

Open AccessArticle

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 23 | Viewed by 4061

Abstract

In this work, thin films (~1000 nm) of a pure MnCo₂O₄ spinel together with its partially substituted derivatives (MnCo_1.6Cu_0.2Fe_0.2O₄, MnCo_1.6Cu_0.4O₄, MnCo_1.6Fe_0.4O₄ [...] Read more.

In this work, thin films (~1000 nm) of a pure MnCo₂O₄ spinel together with its partially substituted derivatives (MnCo_1.6Cu_0.2Fe_0.2O₄, MnCo_1.6Cu_0.4O₄, MnCo_1.6Fe_0.4O₄) 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

Open AccessArticle

Nb-Doped 0.8BaTiO₃-0.2Bi(Mg_0.5Ti_0.5)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 19 | Viewed by 5883

Abstract

Nb-doped 0.8BaTiO₃-0.2Bi(Mg_0.5Ti_0.5)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

Open AccessArticle

Investigation into the Effect of Sulfate and Borate Incorporation on the Structure and Properties of SrFeO_3-δ

by Abbey Jarvis and Peter Raymond Slater

Crystals 2017, 7(6), 169; https://doi.org/10.3390/cryst7060169 - 7 Jun 2017

Cited by 13 | Viewed by 5422

Abstract

In this paper, we demonstrate the successful incorporation of sulfate and borate into SrFeO_3-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 SrFeO_3-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

Open AccessArticle

Phase Transition Behavior of the Layered Perovskite CsBi_0.6La_0.4Nb₂O₇: 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 4988

Abstract

The phase behavior of the layered perovskite CsBi_0.6La_0.4Nb₂O₇, 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

Open AccessArticle

A Diagram of the Structure Evolution of Pb(Zn_1/3Nb_2/3) 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 - 8 May 2017

Cited by 6 | Viewed by 6158

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_1/3Nb_2/3)_0.91Ti_0.09O₃ (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 k_t is up to 72%. Full article

(This article belongs to the Special Issue Crystal Structure of Electroceramics)

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3670 KiB

Open AccessArticle

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 17 | Viewed by 7311

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 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 (ε_r = 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

Open AccessArticle

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 56 | Viewed by 6209

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 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

Open AccessArticle

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 - 9 Apr 2017

Cited by 2 | Viewed by 4420

Abstract

Abstract: Lead-free, high piezoelectric performance, Ba(Zr_0.2Ti_0.8)O₃-0.5(Ba_0.7Ca_0.3)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

Open AccessArticle

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 - 9 Feb 2017

Cited by 3 | Viewed by 6456

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 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 Mg_xIn_2−2xSn_xO₃ and Zn_xIn_2−2xSn_xO₃ 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 M_xIn_2−2xSn_xO₃ (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 Mg_xIn_2−xSn_xO₃ 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

Open AccessReview

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 16 | Viewed by 9287

Abstract

The origin of ferroelectricity in doped binary crystals, Pb_1−xGe_xTe, Cd_1−xZn_xTe, Zn_1−xLi_xO, and Hf_1−xZr_xO₂ 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

Open AccessReview

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 42 | Viewed by 7620

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 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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