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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 8
(a)–(c) Linear and (d) volume thermal expansion coefficients of deuterated α-ammonium carbamate with D₂O ice Ih. The white circles show values from the numerical derivative of the refined unit-cell data, the solid red lines indicate the expansivities computed from the exponential model [equation (1)