Ab initio simulations of α- and β-ammonium carbamate (NH4·NH2CO2), and the thermal expansivity of deuterated α-ammonium carbamate from 4.2 to 180 K by neutron powder diffraction

Howard, C.M.; Wood, I.G.; Knight, K.S.; Fortes, A.D.

doi:10.1107/S2052520622002645

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 10
Structural features of α-ammonium carbamate as a function of pressure. Each of the panels shows different regions (shaded regions are II and IV, corresponding to 5–8 and >11 GPa, respectively) of the compressive behaviour that manifests along the a and b axes. Panels (a)/(b) show the behaviour of the carbamate molecule changing up to pressures of 2 GPa, (c)–(e) show the changes up to 5 GPa and (f)–(h) show the changing bond geometry as the O2⋯H6 hydrogen bond is replaced by the O1⋯H6 hydrogen bond.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 3| June 2022| Pages 459-475

https://doi.org/10.1107/S2052520622002645

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