Neutron diffraction study of sodium sesquicarbonate dihydrate

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Determine the detailed crystal structure and hydrogen-bonding configuration of sodium sesquicarbonate dihydrate using single-crystal neutron diffraction.
Analyzed sodium sesquicarbonate dihydrate (Na2CO3·NaHCO3·2H2O, monoclinic space group C2/c, Z = 4).
Carried out full-matrix least-squares refinement based on 754 observed neutron diffraction reflections.
Achieved a final refinement R value of 0.040 for the monoclinic structure (a = 20.36(2) Å, b = 3.48(1) Å, c = 10.29(1) Å, β = 106.48(1)°).
Identified a two-dimensional hydrogen-bonded network formed by water molecules and nearly planar (HC2O6)3- anions with an O···H···O distance of 2.46 Å.
Demonstrated that the bridging hydrogen atom is dynamically disordered between two equivalent sites separated by 0.211(9) Å.

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Crystallographic study reveals dynamic hydrogen disorder in sodium sesquicarbonate dihydrate, highlighting a two-dimensional hydrogen-bonded network.

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Choi et al. (1982) studied this question.

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