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 13
Plots of (a) energy–volume [E(V)] and (b) pressure–volume [P(V)] curves of β-ammonium carbamate, calculated using CASTEP. The solid lines show the best-fit third-order Birch–Murnaghan equation of state (BMEOS3) [equations (S5) and (S6)]. (c)–(f) The unit-cell dimensions of β-ammonium carbamate as a function of pressure. The solid lines are fitted BMEOS3 [equation (S5)], corresponding to the a axis (green), b axis (blue), c axis (red) and unit-cell volume (black).

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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