scholarly journals Synthesis, structural characterization, and electronic structure of the novel Zintl phase Ba2ZnP2

2020 ◽  
Vol 76 (9) ◽  
pp. 869-873
Author(s):  
Adam Balvanz ◽  
Sviatoslav Baranets ◽  
Svilen Bobev
Keyword(s):  
Electronic Band Structure ◽  
Structure Type ◽  
The Novel ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Zintl Phase ◽  
Electronic Band ◽  
Intrinsic Semiconductor ◽  
Valence Electrons ◽  
First Time

The novel Zintl phase dibarium zinc diphosphide (Ba2ZnP2) was synthesized for the first time. This was accomplished using the Pb flux technique, which allowed for the growth of crystals of adequate size for structural determination via single-crystal X-ray diffraction methods. The Ba2ZnP2 compound was determined to crystallize in a body-centered orthorhombic space group, Ibam (No. 72). Formally, this crystallographic arrangement belongs to the K2SiP2 structure type. Therefore, the structure can be best described as infinite [ZnP2]4− polyanionic chains with divalent Ba2+ cations located between the chains. All valence electrons are partitioned, which conforms to the Zintl–Klemm concept and suggests that Ba2ZnP2 is a valence-precise composition. The electronic band structure of this new compound, computed with the aid of the TB–LMTO–ASA code, shows that Ba2ZnP2 is an intrinsic semiconductor with a band gap of ca 0.6 eV.

scholarly journals On the New Oxyarsenides Eu5Zn2As5O and Eu5Cd2As5O

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 475
Author(s):  
Gregory Darone ◽  
Sviatoslav Baranets ◽  
Svilen Bobev
Keyword(s):  
Electronic Band Structure ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Electronic Band ◽  
Cell Parameters ◽  
Pearson Symbol ◽  
Formal Charge ◽  
Valence Electrons ◽  
Metal Flux ◽  
Structure Calculations

The new quaternary phases Eu5Zn2As5O and Eu5Cd2As5O have been synthesized by metal flux reactions and their structures have been established through single-crystal X-ray diffraction. Both compounds crystallize in the centrosymmetric space group Cmcm (No. 63, Z = 4; Pearson symbol oC52), with unit cell parameters a = 4.3457(11) Å, b = 20.897(5) Å, c = 13.571(3) Å; and a = 4.4597(9) Å, b = 21.112(4) Å, c = 13.848(3) Å, for Eu5Zn2As5O and Eu5Cd2As5O, respectively. The crystal structures include one-dimensional double-strands of corner-shared MAs4 tetrahedra (M = Zn, Cd) and As–As bonds that connect the tetrahedra to form pentagonal channels. Four of the five Eu atoms fill the space between the pentagonal channels and one Eu atom is contained within the channels. An isolated oxide anion O2– is located in a tetrahedral hole formed by four Eu cations. Applying the valence rules and the Zintl concept to rationalize the chemical bonding in Eu5M2As5O (M = Zn, Cd) reveals that the valence electrons can be counted as follows: 5 × [Eu2+] + 2 × [M2+] + 3 × [As3–] + 2 × [As2–] + O2–, which suggests an electron-deficient configuration. The presumed h+ hole is confirmed by electronic band structure calculations, where a fully optimized bonding will be attained if an additional valence electron is added to move the Fermi level up to a narrow band gap (Eu5Zn2As5O) or pseudo-gap (Eu5Cd2As5O). In order to achieve such a formal charge balance, and hence, narrow-gap semiconducting behavior in Eu5M2As5O (M = Zn, Cd), europium is theorized to be in a mixed-valent Eu2+/ Eu3+ state.

scholarly journals Structural, Superconducting and Magnetic Properties of La3-XRxNi2B2N3-δ with R = Ce, Pr, Nd

2011 ◽  
Vol 170 ◽  
pp. 165-169 ◽  
Author(s):  
Tahir Ali ◽  
Ernst Bauer ◽  
Gerfried Hilscher ◽  
Herwig Michor
Keyword(s):  
Magnetic Properties ◽  
Structure Type ◽  
The Body ◽  
Spin Reorientation ◽  
Superconducting Transition ◽  
X Ray Diffraction ◽  
Range Magnetic Order ◽  
Long Range Magnetic Order ◽  
First Time ◽  
Magnetic Pair

We report on structural and superconducting properties of La3-xRxNi2B2N3- where La is substituted by the magnetic rare-earth elements Ce, Pr, Nd. The compounds Pr3Ni2B2N3- and Nd3Ni2B2N3- are characterized for the first time. Powder X-ray diffraction confirmed all samples R3Ni2B2N3- with R = La, Ce, Pr, Nd and their solid solutions to crystallize in the body centered tetragonal La3Ni2B2N3 structure type. Superconducting and magnetic properties of La3-xRxNi2B2N3- were studied by resistivity, specific heat and susceptibility measurements. While La3Ni2B2N3- has a superconducting transition temperature Tc ~ 14 K, substitution of La by Ce, Pr, and Nd leads to magnetic pair breaking and, thus, to a gradual suppression of superconductivity. Pr3Ni2B2N3- exibits no long range magnetic order down to 2 K, Nd3Ni2B2N3- shows ferrimagnetic ordering below TC =17 K and a spin reorientation transition to a nearly antiferromagnetic state at 10 K.

Synthesis, Crystal Structure, Luminescence and Electronic Band Structure of K2BiZr(PO4)3 Phosphate Compound

2015 ◽  
Vol 230 ◽  
pp. 55-61 ◽  
Author(s):  
Vitalii Chornii ◽  
Yuriy Hizhnyi ◽  
Sergiy G. Nedilko ◽  
Kateryna Terebilenko ◽  
I. Zatovsky ◽  
...  
Keyword(s):  
Electronic Band Structure ◽  
Spontaneous Crystallization ◽  
Electronic Band ◽  
Coordination Numbers ◽  
Crystallization Method ◽  
Oxygen Coordination ◽  
Spectroscopy Studies ◽  
Main Components ◽  
Flapw Method ◽  
First Time

The single crystals of langbeinite-related K2BiZr(PO4)3 have been obtained for the first time by spontaneous crystallization method from K-Zr-P-O-F molten system. The compound crystallizes in a space group P213 with cell parameter a = 10.30360 Å. The framework is built up from isolated Bi/ZrO6 octahedra connected together by PO4 units. For the two K+ cations two types of oxygen coordination numbers 9 and 12 are observed. The photoluminescence (PL) spectroscopy studies of K2BiZr(PO4)3 are carried out under the VUV synchrotron excitations. The electronic structure of K2BiZr(PO4)3 crystal is calculated by the FLAPW method. The PL spectra reveal two main components in the UV and visible spectral regions (peaking near 3.6 and 2.7 eV respectively). It is assumed that the <st1:address><st1:street>UV PL</st1:street></st1:address> component of K2BiZr(PO4)3 originates from transitions in ZrO6 polyhedra, while the visible one is related to Bi3+ ions in oxygen coordination.

Experimental and computational investigations of TiIrB: a new ternary boride with Ti1+x Rh2−x+y Ir3−y B3-type structure

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Jan P. Scheifers ◽  
Kate A. Gibson ◽  
Boniface P. T. Fokwa
Keyword(s):  
Density Functional ◽  
Ternary Phase ◽  
Structure Type ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Arc Melting ◽  
Ternary Boride ◽  
Charge Analysis ◽  
First Time ◽  
Bader Charge Analysis

Abstract A new ternary phase, TiIrB, was synthesized by arc-melting of the elements and characterized by powder X-ray diffraction. The compound crystallizes in the orthorhombic Ti1+x Rh2−x+y Ir3−y B3 structure type, space group Pbam (no. 55) with the lattice parameters a = 8.655(2), b = 15.020(2), and c = 3.2271(4) Å. Density Functional Theory (DFT) calculations were carried out to understand the electronic structure, including a Bader charge analysis. The charge distribution of TiIrB in the Ti1+x Rh2−x+y Ir3−y B3-type phase has been evaluated for the first time, and the results indicate that more electron density is transferred to the boron atoms in the zigzag B4 units than to isolated boron atoms.

Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound

2021 ◽  
Vol 77 (2) ◽  
Author(s):  
Dorota A. Kowalska ◽  
Vasyl Kinzhybalo ◽  
Yuriy I. Slyvka ◽  
Marek Wołcyrz
Keyword(s):  
Coordination Compound ◽  
Local Structure ◽  
Diffuse Scattering ◽  
Weak Interactions ◽  
The Novel ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution ◽  
First Time ◽  
Layer Disorder

The novel π-coordination compound [CuI(m-dmphast)NO3], where m-dmphast = 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole, is characterized using single-crystal X-ray diffraction and crystallizes in a noncentrosymmetric space group. Additionally, for the first time in this group of materials, the streaks of X-ray diffuse scattering in the reciprocal space sections were observed and described. This gave the possibility for a deeper insight into the local structure of the title compound. The conjecture about the origin of diffuse scattering was derived from average structure solution. It was then confirmed using the local structure modelling. The extended [Cu(m-dmphast)NO3]∞ chains, connected by weak interactions, produce layers which can exist in two enantiomeric forms, one of which predominates.

A new ternary silicide GdFe1−xSi2 (x=0.32): preparation, crystal and electronic structure

2020 ◽  
Vol 75 (1-2) ◽  
pp. 217-223
Author(s):  
Volodymyr Babizhetskyy ◽  
Jürgen Köhler ◽  
Yuriy Tyvanchuk ◽  
Chong Zheng
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Structure Type ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Arc Melting ◽  
Lmto Method ◽  
Type Orthorhombic ◽  
Crystal And Electronic Structure

AbstractThe title compound was prepared from the elements by arc-melting. The crystal structure was investigated by means of single-crystal X-ray diffraction. It crystallizes in the TbFeSi2 structure type, orthorhombic space group Cmmm, a = 4.0496(8), b = 16.416(2), c = 3.9527(6) Å, Z = 4, R1 = 0.041, wR2 = 0.11 for 207 unique reflections with Io > 2 σ(Io) and 19 refined parameters. The Fe position is not fully occupied and the refinement results in a composition GdFe0.68Si2 in agreement with a chemical analysis. The structure consists of zig-zag chains of Si(1) atoms which are terminally bound to additional Si(2) atoms. For an ordered variant GdFe0.5Si2 the Zintl concept can be applied which results in formal oxidation states Gd3+(Fe2+)0.5Si(1)1−Si(2)3−. The electronic structure of this variant GdFe0.5Si2 was analyzed using the tight-binding LMTO method and the results confirm the simple bonding picture.

scholarly journals Quantum computation of silicon electronic band structure

2020 ◽  
Vol 22 (38) ◽  
pp. 21816-21822
Author(s):  
Frank T. Cerasoli ◽  
Kyle Sherbert ◽  
Jagoda Sławińska ◽  
Marco Buongiorno Nardelli
Keyword(s):  
Band Structure ◽  
Quantum Computation ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Minimal Depth ◽  
First Time

We present minimal depth circuits implementing the variational quantum eigensolver algorithm and successfully use it to compute the band structure of silicon on a quantum machine for the first time.

scholarly journals Contributions to the stereochemistry of zirconium oxysalts—part III: syntheses and crystal structures of M2+Zr(SO4)3 with M = Mg, Mn, Co, Ni, Zn and Cd, and a note on (Fe3+,2+,Zr)2(SO4)3 and Fe2(SO4)3

2019 ◽  
Vol 150 (11) ◽  
pp. 1877-1892
Author(s):  
Gerald Giester ◽  
Dominik Talla ◽  
Manfred Wildner
Keyword(s):  
Mixed Valence ◽  
Structure Type ◽  
Minor Amount ◽  
The Novel ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
Space Group ◽  
A Minor ◽  
Zirconium Oxysalts ◽  
Oxygen Bond

Abstract The novel compounds M2+Zr(SO4)3 with M = Mg, Mn, Co, Ni, Zn, and Cd as well as (Fe3+,2+,Zr)2(SO4)3 were synthesized at mild hydrothermal conditions (Teflon-lined stainless steel vessels, 220 °C) from the mixtures of Zr2O2(CO3)(OH)2, the respective M2+(SO4)·nH2O hydrated salts, H2SO4 and a minor amount of water. Crystals up to several tenths of a mm in size were obtained within a few days and studied at 200 K by single-crystal X-ray diffraction techniques. All these compounds belong to the structure type of monoclinic Fe2(SO4)3; they are either isotypic in space group P21/n (No. 14), Z = 4, i.e. M2+Zr(SO4)3 with M = Mn, Co, Ni, Zn, and Cd as well as the mixed valence sulfate (Fe3+,2+,Zr)2(SO4)3 or in the case of MgZr(SO4)3, closely related but with a larger unit cell, in space group Pc and Z = 8. The framework of the monoclinic Fe2(SO4)3 structure is characterized by two types of isolated Fe3+O6 octahedra, corner-linked with three types of sulfate groups. In the isotypic M2+Zr(SO4)3 series, the Fe3+ atom on the Fe(1) position is substituted by Zr4+ while M2+ ions occupy the Fe(2) site in the ferric sulfate structure type. Mean cation-oxygen bond lengths (S[4]: 1.462–1.472 Å; Zr[6]: 2.053–2.060 Å as well as M2+–O distances) are generally rather short, but still within the range reported in literature. Graphic abstract

Fabrication of boron carbonitride (BCN) nanotubes and giant fullerene cages

2010 ◽  
Vol 88 (12) ◽  
pp. 1256-1261 ◽  
Author(s):  
Guifang Sun ◽  
Faming Gao ◽  
Li Hou
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
The Novel ◽  
X Ray Diffraction ◽  
Boron Carbonitride ◽  
X Ray ◽  
Transmission Electron ◽  
New Form ◽  
First Time ◽  
Electron Energy Loss

Boron carbonitride (BCN) nanotubes have been successfully prepared using NH4Cl, KBH4, and ZnBr2 as the reactants at 480 °C for 12 h by a new benzene-thermal approach in a N2 atmosphere. As its by-product, a new form of carbon regular hexagonal nanocages are observed. The samples are characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, transmission electron microscopy (TEM), transmission electron diffraction (TED), electron energy loss spectroscopy (EELS), and high-resolution transmission electron microscopy (HRTEM). The prepared nanotubes have uniform outer diameters in the range of 150 to 500 nm and a length of up to several micrometerss. The novel carbon hexagonal nanocages have a typical size ranging from 100 nm to 1.5 µm, which could be the giant fullerene cages of [Formula: see text] (N = 17∼148). So, high fullerenes are observed for the first time. The influences of reaction temperature and ZnBr2 on products and the formation mechanism of BCN nanotubes are discussed.

BAND STRUCTURE, HARDNESS, THERMODYNAMIC AND OPTICAL PROPERTIES OF SUPERCONDUCTING Nb2AsC, Nb2InC AND Mo2GaC

2013 ◽  
Vol 02 (02) ◽  
pp. 1350007 ◽  
Author(s):  
M. A. HADI ◽  
M. S. ALI ◽  
S. H. NAQIB ◽  
A. K. M. A. ISLAM
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Vickers Hardness ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Population Analysis ◽  
Debye Model ◽  
Electronic Band ◽  
Specific Heats ◽  
First Time

First-principles investigation of the geometry, electronic band structure, Vickers hardness, thermodynamic and optical properties of three superconducting MAX compounds Nb 2 AsC , Nb 2 InC and Mo 2 GaC have been carried out by the plane-wave pseudopotential method based on density functional theory (DFT) implemented in the CASTEP code. The theoretical Vickers hardness has been studied by means of Mulliken bond population analysis and electronic densities of states. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats and thermal expansion coefficient of the three 211 MAX phases are derived from the quasi-harmonic Debye model with phononic effect for the first time. Furthermore, all the optical properties are determined and analyzed for the first time for two different polarization directions. The theoretical findings are compared with relevant experiments (where available) and the various implications are discussed in details.

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