High-pressure polymorphs of LiPN2: A first-principles study

Lv, Jian; Yang, Xin; Xu, Dan; Huang, Yuxin; Wang, Hongbo; Wang, Hui

doi:10.1007/s11467-018-0774-2

Cited by 5 publications

(1 citation statement)

References 23 publications

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“…At 11 GPa, α‐P 3 N 5 is transformed into the high‐pressure polymorph γ‐P 3 N 5 , which features the unique motif of PN 5 square pyramids . Hitherto, PN 6 octahedra have only been reported for molecular hexaazido phosphates, but have been predicted from theoretical studies for hypothetical kyanite‐type and V 3 O 5 ‐type P 3 N 5 as well as for spinel‐type BeP 2 N 4 and hR4‐LiPN 2 . In contrast, five‐ and sixfold O‐coordinated P has been reported in TiPO 4 ‐V and CaCl 2 ‐related AlPO 4 , respectively, and a (5+1) mixed O/N coordination of P was observed in a stishovite‐related modification of the silica analogue PON .…”

Section: Figurementioning

confidence: 99%

Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆

Vogel¹,

Bykov

Bykova

et al. 2019

Angewandte Chemie

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The high‐pressure behavior of non‐metal nitrides is of special interest for inorganic and theoretical chemistry as well as materials science, as these compounds feature intriguing elastic properties. The double nitride α‐BP3N6 was investigated by in situ single‐crystal X‐ray diffraction (XRD) upon cold compression to a maximum pressure of about 42 GPa, and its isothermal bulk modulus at ambient conditions was determined to be 146(6) GPa. At maximum pressure the sample was laser‐heated, which resulted in the formation of an unprecedented high‐pressure polymorph, β‐BP3N6. Its structure was elucidated by single‐crystal XRD, and can be described as a decoration of a distorted hexagonal close packing of N with B in tetrahedral and P in octahedral voids. Hence, β‐BP3N6 is the first nitride to contain PN6 octahedra, representing the much sought‐after proof of principle for sixfold N‐coordinated P that has been predicted for numerous high‐pressure phases of nitrides.

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Section: Figurementioning

confidence: 99%

Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆

Vogel¹,

Bykov

Bykova

et al. 2019

Angewandte Chemie

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Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆

Vogel¹,

Bykov

Bykova

et al. 2019

Angew Chem Int Ed

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Atomic-resolution-imaging approaches for single molecules, such as coherent x-ray diffraction at free-electron lasers, require the delivery of high-density beams of identical molecules. However, even very cold beams of biomolecules typically have multiple conformational states populated. We demonstrate the production of very cold (T rot ∼ 2.3 K) molecular beams of intact dipeptide molecules, which we then spatially separate into the individual populated conformational states. This is achieved using the combination of supersonic expansion laser-desorption vaporisation with electrostatic deflection in strong inhomogeneous fields. This represents the first demonstration of a conformer-separated and rotationally-cold molecular beam of a peptide, and will enable future single biomolecule x-ray diffraction measurements.

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Ab initio studies of copper hydrides under high pressure

Xiao

Duan

et al. 2019

Front. Phys.

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High-pressure polymorphs of LiPN2: A first-principles study

Cited by 5 publications

References 23 publications

Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆

Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆

Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆

Ab initio studies of copper hydrides under high pressure

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High-pressure polymorphs of LiPN2: A first-principles study

Cited by 5 publications

References 23 publications

Boron Phosphorus Nitride at Extremes: PN6 Octahedra in the High‐Pressure Polymorph β‐BP3N6

Boron Phosphorus Nitride at Extremes: PN6 Octahedra in the High‐Pressure Polymorph β‐BP3N6

Boron Phosphorus Nitride at Extremes: PN6 Octahedra in the High‐Pressure Polymorph β‐BP3N6

Ab initio studies of copper hydrides under high pressure

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Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆

Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆

Boron Phosphorus Nitride at Extremes: PN₆ Octahedra in the High‐Pressure Polymorph β‐BP₃N₆