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 7
Unit-cell parameters (a)–(c) and unit-cell volume (d) of deuterated α-ammonium carbamate from 4.2 to 180 K. The solid symbols are from Le Bail refinements, with the solid red lines indicating the exponential model [equations (1)

and (2)

] fitted to the unit-cell parameters. A second-order (black line) Grüneisen–Debye model with a single Debye temperature [equation (S2)] is also fitted to the unit-cell volume. The second-order Grüneisen–Debye model is not distinguishable from the exponential model at this scale.

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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