The beryllium–boron system

Sands, Donald E.; Cline, C.F.; Zalkin, A.; Hoenig, C.L.

doi:10.1107/s0365110x61000929

Cited by 53 publications

(21 citation statements)

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“…This composition is similar to the BeB ! result of Sands et al (10). However, the material with a diffraction pattern that matches PDF 13-314 has been cited as both BeB and BeB in the literature (10,11).…”

Section: Bebmentioning

confidence: 91%

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Characterization of Beryllium–Boron-Bearing Materials by Parallel Electron Energy-Loss Spectroscopy (PEELS)

Garvie

Buseck

Rez

1997

Journal of Solid State Chemistry

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Section: Bebmentioning

confidence: 91%

“…A red crystalline powder is obtained by heating Be and B in a 1 : 6 ratio, and the resulting powder pattern matches the PDF data for BeB , which is tetragonal with the AlB -type structure (10). The PEELS spectra provided a composition of BeB !…”

Section: Bebmentioning

confidence: 96%

Characterization of Beryllium–Boron-Bearing Materials by Parallel Electron Energy-Loss Spectroscopy (PEELS)

Garvie

Buseck

Rez

1997

Journal of Solid State Chemistry

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“…The remaining ones are available upon request to the authors. These spacings and the rotational constants B,, obtained as the average values (VI16.8576/p$lv),…”

mentioning

confidence: 99%

Theoretical Study of the Electronic Structure and Spectroscopic Properties of a New Diatomic Molecule: BeB

Ornellas¹,

Valentim²

1994

J. Phys. Chem.

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This study reports reliable theoretical evidence of the existence of a new diatomic molecule, the species BeB.Complementing previous investigations predicting also the existence of new species like BeN and BeC, it allows one to have now a global view of the properties and bonding of diatomics of beryllium with first/ second row atoms. The electronic structure was studied at the multireference single and double excitations configuration interaction (MRSDCI) level as implemented in the MELD codes and with natural orbitals (for the 42-state) as the one-particle basis. Eighteen electronic states have been characterized with the ground state being a X211 with a relatively long equilibrium intemuclear distance (Re = 3.654 %) and a sinal1 dissociation energy (De = 0.86 eV). The next doublet is also weakly bound with Re = 3.982 and De = 0.48 eV. These states are followed by two close-lying quartets at 0.568 eV (a42-), Re = 3.246 ao, and at 0.593 eV (b4n), Re = 3.460 ao, with much deeper potentials, 3.04 and 3.02 eV, respectively. The curves crossings between these three excited states and another group of four doublet states lying between 1.5 and 1.8 eV will certainly be responsible for a complex structure in the spectra of this molecule. Complementing the electronic description of all states, vibrational and rotational constants are also presented as well as dipole moment functions and vibrationally averaged dipole moments. A graphical display of contour maps of the valence orbitals as a function of the intemuclear distance clearly illustrates the electron rearrangements occumng during molecule formation and the participation of beryllium 2p orbital in a n-type bond. BeB shows more resemblance with the isoelectronic molecule B2' rather than with BeC'. A comparison of the ground state spectroscopic properties of BeB with the other firsthecond row beryllium diatomics is also presented.

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“…The first announced synthesis of BeB 2.01 ± 0.03 with P6/mmm symmetry18 was later recognized to have a correct stoichiometry of BeB 2.75 with a surprisingly complex crystal structure19. Very recently, Hermann, A. et al .…”

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confidence: 99%

A Stable Binary BeB2 phase

Fan

Jin

2014

Sci Rep

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Potential crystal structures of BeB2 were explored using ab initio evolutionary simulations. A new phase with a Cmcm space group was uncovered. It was determined that the Cmcm phase is mechanically and dynamically stable and has a lower enthalpy, from ambient pressure up to 13 GPa, than any previously proposed phases, as measured using first-principles calculations. The crystal structure, phonon dispersion, phase transitions, and mechanical and electronic properties of this phase were investigated. It was determined that the Cmcm phase may transform into the phase at pressures higher than 13 GPa. The band structures and density of states reveal that the Cmcm phase is metallic. In addition, the Vickers hardness was calculated using three empirical models. To explain the origin of the hardness, charge density difference maps and a Mulliken population analysis were carried out, which demonstrated that there are strong covalent interactions between B atoms. By analyzing the Crystal Orbital Hamilton Population (COHP) diagrams, it was determined that the total interaction of the Be-B bonds is stronger than that of the B-B bonds, indicating a very complex bonding feature in the new phase. It was predicted that the new Cmcm phase is nearly absent of superconductivity.

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The beryllium–boron system

Cited by 53 publications

References 0 publications

Characterization of Beryllium–Boron-Bearing Materials by Parallel Electron Energy-Loss Spectroscopy (PEELS)

Characterization of Beryllium–Boron-Bearing Materials by Parallel Electron Energy-Loss Spectroscopy (PEELS)

Theoretical Study of the Electronic Structure and Spectroscopic Properties of a New Diatomic Molecule: BeB

A Stable Binary BeB2 phase

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