LiBeB: A predicted phase with structural and electronic peculiarities

Hermann, Andreas; Ivanov, B.; Ashcroft, N. W.; Hoffmann, Roald

doi:10.1103/physrevb.86.014104

Cited by 16 publications

(8 citation statements)

References 70 publications

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“…[1][2][3][4][5][6] Because of the short bond lengths, the 2p orbitals of C can form π bonds, leading to the formation of graphene sheets, polymer chains and dimers. [1][2][3][4][5][6] Because of the short bond lengths, the 2p orbitals of C can form π bonds, leading to the formation of graphene sheets, polymer chains and dimers.…”

Section: Introductionmentioning

confidence: 99%

Predicted Lithium–Boron Compounds under High Pressure

et al. 2012

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High pressure can fundamentally alter the bonding patterns of light elements and their compounds, leading to the unexpected formation of materials with unusual chemical and physical properties. Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stabilities and structural changes of various Li-B systems on the Li-rich regime under high pressures. We identify the formation of four stoichiometric lithium borides (Li(3)B(2), Li(2)B, Li(4)B, and Li(6)B) having unforeseen structural features that might be experimentally synthesizable over a wide range of pressures. Strikingly, it is found that the B-B bonding patterns of these lithium borides evolve from graphite-like sheets in turn to zigzag chains, dimers, and eventually isolated B ions with increasing Li content. These intriguing B-B bonding features are chemically rationalized by the elevated B anionic charges as a result of Li→B charge transfer.

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Section: Introductionmentioning

confidence: 99%

Predicted Lithium–Boron Compounds under High Pressure

et al. 2012

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“…The success of EA methods is demonstrated in the large number of high-pressure crystal structures they have identified. These include hydrogen-rich phases with "non-classical" stoichiometries [161][162][163][164][165][166][167][168][169][170][171][172][173], elemental phases of boron [174,175] and sodium [176], binary systems ranging from Xe-O [177] to Sc-N [178] to Li-B [179,180] and Be-B, [181,182] (and the Li-Be-B ternary system [183]) alongside other ternary systems including Li-F-H [184] and La-B-H [185].…”

Section: Evolutionary Algorithmsmentioning

confidence: 99%

Materials under high pressure: A chemical perspective

Hilleke,

Bi,

Zurek

2021

Preprint

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At high pressure, the typical behavior of elements dictated by the periodic table -including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few -is altered dramatically. As pressure is applied, the energetic ordering of atomic orbitals shifts, allowing core orbitals to become chemically active, atypical electron configurations to occur, and in some cases, non-atom-centered orbitals to form in the interstices of solid structures. Strange stoichiometries, structures, and bonding motifs result. Crystal structure prediction tools, not burdened by preconceived notions about structural chemistry learned at atmospheric pressure, have been applied to great success to explore phase diagrams at high pressure, identifying novel structures in diverse chemical systems. Several of these phases have been subsequently synthesized. Experimentally, access to high-pressure regimes has been bolstered by advances in diamond anvil cell and dynamic compression techniques. The joint efforts of experiment and theory have led to startling successes stories in the realm of high-temperature superconductivity, identifying many novel phases -some of which have been synthesized -whose superconducting transition approaches room temperature.

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“…While we know that LiOH is stable at atmospheric pressure, its high-pressure phases also have to compete with other "escape routes" in the Li-O-H system. Enthalpic stability of a certain phase in a ternary phase diagram is an important indicator for its potential synthesis, 63,64 albeit neither a necessary nor a sufficient condition.…”

Section: Enthalpic Stabilitymentioning

confidence: 99%

Lithium hydroxide, LiOH, at elevated densities

Hermann

Ashcroft

Hoffmann

2014

The Journal of Chemical Physics

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We discuss the high-pressure phases of crystalline lithium hydroxide, LiOH. Using first-principles calculations, and assisted by evolutionary structure searches, we reproduce the experimentally known phase transition under pressure, but we suggest that the high-pressure phase LiOH-III be assigned to a new hydrogen-bonded tetragonal structure type that is unique amongst alkali hydroxides. LiOH is at the intersection of both ionic and hydrogen bonding, and we examine the various ensuing structural features and their energetic driving mechanisms. At P = 17 GPa, we predict another phase transition to a new phase, Pbcm-LiOH-IV, which we find to be stable over a wide pressure range. Eventually, at extremely high pressures of 1100 GPa, the ground state of LiOH is predicted to become a polymeric structure with an unusual graphitic oxygen-hydrogen net. However, because of its ionic character, the anticipated metallization of LiOH is much delayed; in fact, its electronic band gap increases monotonically into the TPa pressure range.

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LiBeB: A predicted phase with structural and electronic peculiarities

Cited by 16 publications

References 70 publications

Predicted Lithium–Boron Compounds under High Pressure

Predicted Lithium–Boron Compounds under High Pressure

Materials under high pressure: A chemical perspective

Lithium hydroxide, LiOH, at elevated densities

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