scholarly journals Structure-Property Relationships: Effects of Heteroatom Substitutions on the Crystal Structure, Film Formation, and Optoelectronic Properties of Diketopyrrolopyrrole-Based Materials (Adv. Funct. Mater. 1/2013)

2013 ◽  
Vol 23 (1) ◽  
pp. 2-2 ◽  
Author(s):  
Jianhua Liu ◽  
Bright Walker ◽  
Arnold Tamayo ◽  
Yuan Zhang ◽  
Thuc-Quyen Nguyen
Keyword(s):  
Crystal Structure ◽  
Film Formation ◽  
Optoelectronic Properties ◽  
Structure Property ◽  
Structure Property Relationships

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

Structure–property relationships of molecular shape and orientation with compression and expansion of xylitol

2021 ◽  
Vol 77 (2) ◽  
Author(s):  
Fatemeh Safari ◽  
Andrzej Katrusiak
Keyword(s):  
Crystal Structure ◽  
Molecular Conformation ◽  
Orthorhombic Phase ◽  
Molecular Shape ◽  
Structure Property ◽  
Uniform Compression ◽  
Structure Property Relationships ◽  
Compression And Expansion ◽  
Strain Relationship ◽  
The Stability

Easy crystallization distinguishes xylitol from other sugars, which usually condense into a syrup from aqueous solution. Although two polymorphs, i.e. metastable monoclinic and high-density orthorhombic, have been reported for xylitol, only the latter is in practical use. Under high pressure, the same orthorhombic phase has been obtained by both isothermal and isochoric recrystallization. The stability of the orthorhombic xylitol phase to 5.0 GPa has been correlated with a uniform compression of all hydrogen bonds and some flexibility of the molecular conformation, which cushion the pressure-induced local strains. The anisotropic compressibility of xylitol and its thermal expansion are consistent with the rule of inverse effects of pressure and temperature. This inverse strain relationship has been correlated with the dimensions and orientation of xylitol molecules in the crystal structure.

Chemical Design and Structural Chemistry of Lwir Optical Materials

1990 ◽  
Vol 216 ◽  
Author(s):  
C.K. Lowe-Ma ◽  
D.O. Kipp ◽  
T.A. Vanderah
Keyword(s):  
Crystal Structure ◽  
Electronic Configuration ◽  
Structure Type ◽  
Optical Transparency ◽  
Structure Property ◽  
Long Wavelength ◽  
Structure Property Relationships ◽  
New Compounds ◽  
Long Wavelength Infrared

ABSTRACTSome applications for long-wavelength infrared (LWIR) windows require environmental durability and mechanical strength in addition to infrared optical transparency; i.e., the windows must simultaneously serve as optical and as structural ceramics. The requirement of optical transparency at long IR wavelengths eliminates from consideration all ceramics based on oxides and other light-anion compounds, making this a particularly difficult materials problem. The structure-property relationships and chemical rationale used to guide both the screening of known compounds and the synthesis of new compounds likely to possess the desired properties rely on factors such as atomic mass, electronic configuration, coordination number, and crystal structure type.Our research has included the directed synthesis and characterization of a number of ternary indium sulfides as well as ternary calcium yttrium sulfides. Ternary indium sulfides feature both tetrahedral and octahedral coordination of indium. The crystal structure of KInS2 and its relationship to structures observed in other systems such as AIn2S4, A = Ca,Sr,Ba, is described. The crystal structure of CaY2S4 along with studies of yttrium-doped CaS are also described. The AIn2S4 compounds are more fully described in references [1] and [2].

Contrasting 1D tunnel-structured and 2D layered polymorphs of V2O5: relating crystal structure and bonding to band gaps and electronic structure

2016 ◽  
Vol 18 (23) ◽  
pp. 15798-15806 ◽  
Author(s):  
Thomas M. Tolhurst ◽  
Brett Leedahl ◽  
Justin L. Andrews ◽  
Peter M. Marley ◽  
Sarbajit Banerjee ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Gaps ◽  
Structure Property ◽  
Functional Theory ◽  
X Ray ◽  
Structure Property Relationships ◽  
Structure And Bonding

An elucidation of structure–property relationships in V2O5 polymorphs using synchrotron X-ray spectroscopy and density functional theory calculations.

Synergic effect of unsaturated inner bridges and polymorphism for tuning the optoelectronic properties of 2,3-thieno(bis)imide based materials

2015 ◽  
Vol 3 (1) ◽  
pp. 121-131 ◽  
Author(s):  
Massimo Zambianchi ◽  
Laura Favaretto ◽  
Margherita Durso ◽  
Cristian Bettini ◽  
Alberto Zanelli ◽  
...  
Keyword(s):  
Optoelectronic Properties ◽  
Synergic Effect ◽  
Molecular Materials ◽  
Structure Property ◽  
Structure Property Relationships

We report the synthesis, structure-property relationships investigation of three new polymorphic 2,3-thieno(bis)imide molecular materials (NTE, NTI and NTA).

scholarly journals Polymorphs and derivates of Sr2LiAlO4:Eu2+

2019 ◽  
Vol 74 (10) ◽  
pp. 765-772
Author(s):  
Gregor J. Hoerder ◽  
Simon Peschke ◽  
Klaus Wurst ◽  
Markus Seibald ◽  
Dominik Baumann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Layered Structure ◽  
Partial Substitution ◽  
Monoclinic Space Group ◽  
Structure Property ◽  
Orthorhombic Space Group ◽  
Quaternary Compound ◽  
Space Group ◽  
Structure Property Relationships ◽  
Luminescence Performance

AbstractRecently, Wang et al. (Z. Wang, J. Ha, Y. H. Kim, W. B. Im, J. McKittrick, S. P. Ong, Joule2018, 2, 914–926) predicted and discovered Sr2LiAlO4, a quaternary compound with a layered structure crystallizing in the monoclinic space group P21/m, and they refined the structure from PXRD data. Upon partially substituting strontium with europium, the substance exhibits a yellow broadband luminescence consisting of two overlapping emission bands. In this paper, the crystal structure of Sr2LiAlO4 is confirmed by additional SC-XRD measurements and a newly discovered polymorph of Sr2LiAlO4 is presented crystallizing in the orthorhombic space group Cmcm. When Eu2+ is incorporated, this polymorph exhibits only one of the emission bands present in the P21/m-polymorph. Additionally, two substitutional variants of Sr2LiAlO4 are presented along with their luminescence properties upon incorporating Eu2+. One with a partial substitution of strontium for barium, leading to a structure in space group Pnma, and one with a partial substitution of oxygen for nitrogen, exhibiting the structure in space group Cmcm. The structure-property relationships in the above mentioned compounds are discussed with regard to their luminescence performance.

Chalcogenide-based inorganic sodium solid electrolytes

2021 ◽  
Author(s):  
Huanhuan Jia ◽  
Linfeng Peng ◽  
Chuang Yu ◽  
Li Dong ◽  
Shijie Cheng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid Electrolytes ◽  
Structural Characteristics ◽  
Electrochemical Stability ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Synthetic Routes

Chalcogenide-based ISSEs are summarized in view of the crystal structure. Structural characteristics, structure–property relationships, synthetic routes as well as chemical/electrochemical stability are systematically discussed in the review.

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