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 4
Neutron powder diffraction patterns acquired at 160 K (top) and 170 K (bottom) in the highest resolution backscattering banks of HRPD. Red symbols represent the measured data, green lines the result of Rietveld refinement, pink lines the difference profile and the tick marks the expected positions of each Bragg reflection for: (a) ND₄·ND₂CO₂ (black); (b) D₂O ice Ih (red); (c) ND₃·D₂O (blue); (d) ND₃·2D₂O (green). At 160 K, peaks of ND₃·D₂O appear, and at 170 K, peaks of ND₃·2D₂O also appear; by 180 K, these peaks have disappeared.

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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